[ CAS No. 41153-30-4 ] {[proInfo.proName]}

Name: 41153-30-4|Boc-Phe(4-F)-OH|98%
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Quality Control of [ 41153-30-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 41153-30-4 ]

SDS Specification

Alternatived Products of [ 41153-30-4 ]

Product Details of [ 41153-30-4 ]

CAS No. :	41153-30-4	MDL No. :	MFCD00079672
Formula :	C₁₄H₁₈FNO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCXSXRAUMLKRRL-NSHDSACASA-N
M.W :	283.30	Pubchem ID :	7020910
Synonyms :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoic acid

Calculated chemistry of [ 41153-30-4 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.3
TPSA :	75.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	2.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.127 mg/ml ; 0.00045 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.0108 mg/ml ; 0.0000381 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.1 mg/ml ; 0.000354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

Safety of [ 41153-30-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 41153-30-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 41153-30-4 ]
Downstream synthetic route of [ 41153-30-4 ]

[ 41153-30-4 ] Synthesis Path-Upstream 1~3

1
[ 24424-99-5 ]
[ 1132-68-9 ]
[ 41153-30-4 ]

Yield	Reaction Conditions	Operation in experiment
72.5%	With sodium hydroxide In 1,4-dioxane; water at 20℃; for 6 h; Cooling with ice	A solution of L-4F-Phe-COOH 1.97 g (10 mmol) in a mixture of dioxane (20 mL), water (20 mL) and 1 M NaOH (10 mL) was stirred and cooled in an ice-water bath. Ditert-butylpyrocarbonate 2.4 g (11 mmol) was added and stirring was continued at room temperature for 6 h. Then the solution was concentrated in vacuum to about 15—20 mL, cooled in an ice water bath, covered with a layer of ethyl acetate (about 30 mL) and a dilute solution of KHSO4 was added to acidify (pH 2—3). The aqueous phase was extracted with ethyl acetate and this operation was done three times. The ethyl acetate extracts were collected and dried over anhydrous Na2SO4 and evaporated in a vacuum. The pure material was obtained as a waxy solid.Yield: 2.115 g (7.25 mmol, 72.5percent)1H NMR (DMSO-d6, 400 MHz, ppm): 12.60 [s, 1H COOH], 7.29-7.25 & 7.11-7.07 [m, 4H, Aromatic protons], 4.10-3.00 [m, 1H, CaH 4F Phe], 3.03-2.77 [m, 2H, CI3H4F Phe], 1.33 [s, 9H, Boc].MALDI-TOF (matrix: a-cyano-4-hydroxy cinnamic acid (CHCA)) :mlz= [M+H] + 284.12 (calculated), 284.29 (observed), [M+Na]+ 306.11 (calculated), 306.25 (observed).

Reference： [1] Chemical Communications, 2014, vol. 50, # 76, p. 11154 - 11157
[2] Patent: WO2017/42805, 2017, A1, . Location in patent: Page/Page column 24; 25
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 13, p. 2090 - 2099
[4] Bioorganic and Medicinal Chemistry, 1996, vol. 4, # 10, p. 1733 - 1745

2
[ 24424-99-5 ]
[ 51-65-0 ]
[ 41153-30-4 ]

Reference： [1] Patent: US5753652, 1998, A,

3
[ 58632-95-4 ]
[ 1132-68-9 ]
[ 41153-30-4 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1989, vol. 37, # 3, p. 826 - 828

[ 41153-30-4 ] Synthesis Path-Downstream 1~78

1
[ 6638-79-5 ]
[ 41153-30-4 ]
[ 135545-01-6 ]

Yield	Reaction Conditions	Operation in experiment
70%	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; acetonitrile; at 20℃;	General procedure: To a solution of appropriate amino protected carboxylic acidderivative (1 eq.) dissolved in a mixture of CH2Cl2 and CH3CN (1:1, 3.7 mL/mmol of carboxylic acid), EDC (1.3 eq.), HOBt (1.3 eq.), NMM (6.5 eq.) and HN(Me)OMe*HCl (2.1 eq.) were added. The mixture was stirred at room temperature over 24-72 h and then evaporated.The resulting crude product was dissolved in CH2Cl2, washed three times with saturated NaHCO3 solution, three times with 1 M HCl and once with brine. Organic layer was dried over MgSO4,filtered and concentrated in vacuo. Purification via flash chromatography was performed. 4.2.5 tert-Butyl N-[(1S)-1-[(4-fluorophenyl)methyl]-2-[methoxy(methyl)amino]-2-oxo-ethyl]carbamate (9a) According to general method 1, 9a was obtained as a colorless oil (0.810 g, 70%). 1H NMR (CDCl3, 300 MHz), delta (ppm): 7.18-7.09 (m, 2H); 7.02-6.90 (m, 2H); 5.28-5.17 (d, J = 12.1 Hz, 1H), 5.00-4.82 (unresolved X part of ABX system, m, 1H); 3.67 (s, 3H); 3.16 (s, 3H); 2.87 [AB part of ABX system (dd, J = 12.2 and 6.3 Hz, 1H) and (dd, J = 12.1 and 6.6 Hz, 1H), Deltanu = 60 Hz]; 1.38 (s, 9H). 13C NMR (CDCl3, 75 MHz), delta (ppm): 172.0, 163.5, 160.2 (JC-F = 234 Hz); 155.1, 132.3, 131.0, 130.9, 115.3, 115.0, 79.6, 61.6, 51.5, 38.1, 32.0, 28.3. MS (ESI+): m/z = 327.1 [M,H]+ found; C16H24FN2O4 calculated m/z = 327.2 [M,H]+.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 106,p. 15 - 25
[2]Bulletin des Societes Chimiques Belges,1991,vol. 100,p. 381 - 399

2
[ 24424-99-5 ]
[ 1132-68-9 ]
[ 41153-30-4 ]

Yield	Reaction Conditions	Operation in experiment
72.5%	With sodium hydroxide; In 1,4-dioxane; water; at 20℃; for 6h;Cooling with ice;	A solution of L-4F-Phe-COOH 1.97 g (10 mmol) in a mixture of dioxane (20 mL), water (20 mL) and 1 M NaOH (10 mL) was stirred and cooled in an ice-water bath. Ditert-butylpyrocarbonate 2.4 g (11 mmol) was added and stirring was continued at room temperature for 6 h. Then the solution was concentrated in vacuum to about 15-20 mL, cooled in an ice water bath, covered with a layer of ethyl acetate (about 30 mL) and a dilute solution of KHSO4 was added to acidify (pH 2-3). The aqueous phase was extracted with ethyl acetate and this operation was done three times. The ethyl acetate extracts were collected and dried over anhydrous Na2SO4 and evaporated in a vacuum. The pure material was obtained as a waxy solid.Yield: 2.115 g (7.25 mmol, 72.5%)1H NMR (DMSO-d6, 400 MHz, ppm): 12.60 [s, 1H COOH], 7.29-7.25 & 7.11-7.07 [m, 4H, Aromatic protons], 4.10-3.00 [m, 1H, CaH 4F Phe], 3.03-2.77 [m, 2H, CI3H4F Phe], 1.33 [s, 9H, Boc].MALDI-TOF (matrix: a-cyano-4-hydroxy cinnamic acid (CHCA)) :mlz= [M+H] + 284.12 (calculated), 284.29 (observed), [M+Na]+ 306.11 (calculated), 306.25 (observed).

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 9792 - 9805
[2]Chemical Communications,2014,vol. 50,p. 11154 - 11157
[3]Patent: WO2017/42805,2017,A1 .Location in patent: Page/Page column 24; 25
[4]Journal of Medicinal Chemistry,1994,vol. 37,p. 2090 - 2099
[5]Bioorganic and Medicinal Chemistry,1996,vol. 4,p. 1733 - 1745

3
[ 41153-30-4 ]
C₂₈H₃₄F₂N₂O₇ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3205 - 3211

4
[ 41153-30-4 ]
[ 103-67-3 ]
[ 142995-35-5 ]

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 2090 - 2099

5
[ 41153-30-4 ]
diphenylmethyl 7β-amino-3-vinylceph-3-em-4-carboxylate hydrochloride [ No CAS ]
(6R,7R)-7-[(S)-2-tert-Butoxycarbonylamino-3-(4-fluoro-phenyl)-propionylamino]-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester [ No CAS ]

Reference： [1]Archiv der Pharmazie,1995,vol. 328,p. 551 - 555

6
[ 5382-17-2 ]
[ 41153-30-4 ]
[ 186431-68-5 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; for 16.0h;	To a stirred solution OF BOC-3- (4-FLUOROPHENYL)- (S)-ALANINE (LO. OG, 35. 3MMOL), <strong>[5382-17-2]4-hydroxypiperidine hydrochloride</strong> (5. 1G, 37. 1MMOL) and HOBt (7.2g, 52. 9MMOL) in DMF (lOOmL), was added DIPEA (12. 3mL, 70. 6MMOL) and after 5MIN, EDCI (7.4g, 38. 8MMOL) and the reaction stirred at rt for 16H. The solvent was removed in vacuo and the residue partitioned between water (150ML) and ethyl acetate (2 x 150ML). The combined organic fractions were washed with sodium hydroxide solution (2M, 50ML), hydrochloric acid (2N, 50ML), dried (MGS04) and concentrated in vacuo. The product was chromatographed on silica gel eluting with ethyl acetate to give the title compound as a white solid. m/z (ES+) = 367 [M+ H] + ; RT = 3.28min.

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2934 - 2938
[2]Patent: WO2004/104001,2004,A2 .Location in patent: Page 36

7
[ 41153-30-4 ]
(E)-(S)-4-Amino-5-[(S)-1-(2,4-dimethoxy-benzyl)-2-oxo-pyrrolidin-3-yl]-pent-2-enoic acid ethyl ester; hydrochloride [ No CAS ]
[ 223526-61-2 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 1213 - 1224

9
[ 3978-80-1 ]
[ 61925-78-8 ]
[ 41153-30-4 ]
S-p-MeBzl-N^α-Boc-D-Pen Merrifield [ No CAS ]
Tyr-D-Cys-p-FPhe-D-Pen-OH [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 1535 - 1541

10
[ 13139-15-6 ]
[ 140-10-3 ]
[ 55533-24-9 ]
[ 41153-30-4 ]
Boc-Arg [ No CAS ]
(S)-2-((S)-3-(4-Amino-phenyl)-2-{(S)-3-(4-fluoro-phenyl)-2-[(E)-(3-phenyl-acryloyl)amino]-propionylamino}-propionylamino)-4-methyl-pentanoic acid ((S)-1-carbamoyl-4-guanidino-butyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 4879 - 4887

11
[ 13139-15-6 ]
[ 140-10-3 ]
[ 82732-07-8 ]
[ 41153-30-4 ]
Boc-Arg [ No CAS ]
(S)-2-((S)-2-{(S)-3-(4-Fluoro-phenyl)-2-[(E)-(3-phenyl-acryloyl)amino]-propionylamino}-4-phenyl-butyrylamino)-4-methyl-pentanoic acid ((S)-1-carbamoyl-4-guanidino-butyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 4879 - 4887

12
[ 13139-15-6 ]
[ 3262-72-4 ]
[ 55447-00-2 ]
[ 41153-30-4 ]
Boc-Arg [ No CAS ]
(S)-2-{(S)-2-[(S)-2-((S)-2-Amino-3-hydroxy-propionylamino)-3-(4-fluoro-phenyl)-propionylamino]-3-naphthalen-1-yl-propionylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-4-guanidino-butyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 4879 - 4887

13
[ 1477-49-2 ]
[ 13139-15-6 ]
[ 59543-09-8 ]
[ 41153-30-4 ]
Boc-Arg [ No CAS ]
(S)-2-[(S)-2-{(S)-3-(4-Fluoro-phenyl)-2-[2-(1H-indol-3-yl)-2-oxo-acetylamino]-propionylamino}-3-(4-guanidino-phenyl)-propionylamino]-4-methyl-pentanoic acid ((S)-1-carbamoyl-4-guanidino-butyl)-amide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 4879 - 4887

14
[ 6306-52-1 ]
[ 41153-30-4 ]
Boc-L-p-F-Phe-Val-OMe [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2003,vol. 11,p. 2025 - 2040

15
[ 41153-30-4 ]
[ 189169-90-2 ]

Reference： [1]Life Sciences,1997,vol. 60,p. 1263 - 1269

16
[ 41153-30-4 ]
[ 1117-97-1 ]
[ 135545-01-6 ]

Yield	Reaction Conditions	Operation in experiment
69.4%	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform; at 0 - 25℃; for 16h;Inert atmosphere;	[0622] to a solution of n-methoxymethanamine (1.89 g 19.42 mmol), compound 58a (5.0 g, 17.65 mmol), hobt (2.38 g, 17.65 mmol) and nmm (52.95 mmol, 5.8 ml) in cHCl3 (100 ml) was degassed and purged with n2 for 3 times at 0 C, then edci (5.1 g, 26.48 mmol) was added in portions. The mixture was stirred at 25 C for 16 hrs under N2 atmosphere. The reaction mixture was washed with H2O (100 ml). The organic layers were washed with lmol/l hcl (100 ml x 2), saturated NaHCO3 (100 ml x 2) and saturated brine (100ml), dried over Na2SO4, filtered and concentrated under reduced pressure to give a residue. The residue was purified by flash silica gel chromatography (isco;80 g sepaflash silica flash column, eluent of 0 ~ 30% ethyl acetate/petroleum ether gradient 40ml/min) to afford compound 58b (4.00 g, yield 69.4%) as white solid. 1H NMR (400mhz,CDCl3) delta 7.11 (dd, 7=5.6, 8.3 hz, 2h), 6.94 (t, 7=8.7 hz, 2h), 5.18 (br d, 7=7.9 hz, 1h), 4.98 - 4.80 (m, 1h), 4.13- 4.07 (m, 2h), 3.72 -3.64 (m, 4h), 3.14 (s, 3h), 3.08 - 2.94 (m, 1h), 2.91 - 2.70 (m, 1h), 2.02 (s, 2h), 1.78 (br s, 1h), 1.37 (s, 10h), 1.28 - 1.20 (m, 3h).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5176 - 5181
[2]Patent: WO2018/64119,2018,A1 .Location in patent: Paragraph 0622

17
[ 151-63-3 ]
[ 41153-30-4 ]
[1-(cyanomethyl-carbamoyl)-2-(4-fluoro-phenyl)-ethyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7688 - 7707

18
[ 41153-30-4 ]
[ 85068-29-7 ]
[1-(3,5-bis-trifluoromethyl-benzylcarbamoyl)-2-(4-fluoro-phenyl)-ethyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 3735 - 3739

19
1-(6-phenylhexyl)-4-piperidone [ No CAS ]
Rink-isonitrile resin [ No CAS ]
[ 107-10-8 ]
[ 41153-30-4 ]
(S)-3-(4-Fluoro-benzyl)-9-(6-phenyl-hexyl)-1-propyl-1,4,9-triaza-spiro[5.5]undecane-2,5-dione [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 4145 - 4152

20
[ 41153-30-4 ]
[ 135544-90-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 5176 - 5181
[2]Bulletin des Societes Chimiques Belges,1991,vol. 100,p. 381 - 399
[3]European Journal of Medicinal Chemistry,2015,vol. 106,p. 15 - 25
[4]Chemistry - A European Journal,2017,vol. 23,p. 5842 - 5850
[5]Patent: WO2018/64119,2018,A1

21
[ 41153-30-4 ]
(2S)-N-[(1S)-2-[4-cyclohexyl-4-[[(1,1-dimethylethyl)amino]carbonyl]-1-piperidinyl]-1-[(4-fluorophenyl)methyl]-2-oxoethyl]-4-methyl-2-piperazinecarboxamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 171 - 175

22
[ 41153-30-4 ]
2-[2-(4-tert-butylcarbamoyl-4-cyclohexyl-piperidin-1-yl)-1-(4-fluoro-benzyl)-2-oxo-ethylcarbamoyl]-4-methyl-piperazine-1-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 171 - 175

23
[ 41153-30-4 ]
[ 834888-52-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 171 - 175

24
[ 41153-30-4 ]
(R)-N-{(S)-2-(4-Fluoro-phenyl)-1-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-ethyl}-3-phenyl-2-phenylmethanesulfonylamino-propionamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2003,vol. 46,p. 4043 - 4049

25
[ 41153-30-4 ]
(S)-2-Amino-3-(4-fluoro-phenyl)-1-(4-hydroxy-piperidin-1-yl)-propan-1-one hydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 2934 - 2938
[2]Patent: WO2004/104001,2004,A2
[3]Patent: WO2004/104001,2004,A2

26
[ 41153-30-4 ]
[ 149267-74-3 ]

Reference： [1]Chemistry - A European Journal,2017,vol. 23,p. 5842 - 5850
[2]Bulletin des Societes Chimiques Belges,1991,vol. 100,p. 381 - 399

27
[ 41153-30-4 ]
[ 800401-58-5 ]

Yield	Reaction Conditions	Operation in experiment
	With bis(trichloromethyl) carbonate; triethylamine; In ethyl acetate; at 20℃; for 72h;	To a solution OF 2 (S)-TERT-BUTOXYCARBONYLAMINO-3- (4-FLUOROPHENYL) propionic acid (1. 5g, 5. 29MMOL) in ethyl acetate (LOOML) under an argon atmosphere was added triphosgene (628mg, 2. 12mmol). To the solution was added triethylamine (0.8 mL 5. 76MMOL,) over Imin, and the reaction stirred for 72h at rt. The reaction mixture was filtered, and the filtrate concentrated in vacuo to yield an oily residue. The crude material was crystallised from cold dichloromethane and petroleum ether to give the title compound. 5N (CD30D): 7.20 (2H, m), 7.10 (2H, m), 5.86 (1H, s, (NH)), 4. 58 (1H, s), 3.33-3. 23 (2H, m), 3.11-3. 00 (1H, m).

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 75-76

28
[ 41153-30-4 ]
[ 75-65-0 ]
[ 800402-10-2 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 16h;	To a stirred solution of (S) -N-Boc-4-fluorophenylalanine (2. 83G, 10. OMMOL), DMAP (0.12g, L. OMMOL) in DCM (20mL) and 2-methyl-2-propanol (1. 05mL, 11. 0MMOL), was added DCC (2.27g, 11. 0MMOL). The reaction mixture was stirred at rt for 16h. The reaction mixture was filtered and washed several times with DCM. The filtrate was concentrated in vacuo and chromatographed on silica gel eluting with ethyl acetate: isohexane (1: 4) to give the title compound. aH (CDCl3): 1.39 (9H, s), 1.41 (9H, s), 3.01 (2H, m), 4.41 (1H, m), 4.98 (1H, m), 6.95 (2H, m), 7.12 (2H, m).

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 73-74

29
[ 41153-30-4 ]
[ 100243-39-8 ]
[ 800402-03-3 ]

Yield	Reaction Conditions	Operation in experiment
		To a stirred solution of (5)-N-BOC-4-FLUOROPHENYLALANINE (5.08g, 17. 9MMOL) and (S)-3-HYDROXYPYRROLIDINE (1. OSmL, 19.7mmol) in anhydrous DMF (200mL), was added DIPEA (6.87mL, 39. 5MMOL) and HOBt. H20 (3.02g, 19. 7MMOL). The reaction mixture was stirred for 10MIN at room temperature then EDCI (4. 13G, 21. 5MMOL) was added and the resulting mixture stirred for 20h at rt. The volatiles were removed in vacuo then the residue partitioned between water (200mL) and ethyl acetate (200mL). The layers were separated and the aqueous layer extracted with ethyl acetate (3X50ML). The combined organics were washed with aqueous sodium hydroxide solution (2M, 3x50mL), brine (LOOML), dried (MGS04), filtered and concentrated in vacuo. The oily residue was purified via flash chromatography (Si02, methanol/ dichloromethane, 1: 19, v/v) to give the title compound as a colourless oil which became a white solid on standing. m/z (ES+) = 353 [M+ H] + ; RT = 3. 17MIN.

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 69-70

30
[ 34376-54-0 ]
[ 41153-30-4 ]
[ 800402-08-8 ]

Yield	Reaction Conditions	Operation in experiment
		DIPEA (2.08mL, 11.95mmol), BOC-L-phenylalanine (1. 128G, 3. 98MMOL) and HOBt (592mg, 4. 38MMOL) was added to a solution of [1, 4] -diazepan-5-one (500MG, 4. 38mmol) in DMF (lOmL) and the mixture stirred for 5min. EDCI (992mg, 5. 18mmol) was added and the reaction stirred for 16h before removing the solvent in vacuo. Purification by column chromatography (SIO2, 9: 1 CH2CL2/MEOH) gave the title compound. m/z (ES+) = 380.00 [M+ H] +.

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 73

31
[ 6638-79-5 ]
[ 41153-30-4 ]
[ 543-27-1 ]
[ 135545-01-6 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; water; N,N-dimethyl-formamide;	Part 1. [(1S)-2-(4-Fluoro-phenyl)-1-(methoxy-methyl-carbamoyl)-ethyl]-carbamic Acid Tert-Butyl Ester. A solution of N-Boc 4-fluorophenylalanine (10.0 g, 35 mmol) in THF (100 ml) was cooled in an ice bath under an inert atmosphere and treated with N-methylmorphline (4.0 g, 40 mmol). To the cold reaction solution was added, dropwise while stirring, isobutylchloroformate (4.8 g, 35 mmol). The mixture was stirred for a few minutes and then treated with a suspension of N,O-dimethyl hydroxylamine HCl (4.0 g, 40 mmol) in DMF. The resulting suspension was stirred for 20 minutes in the ice bath and then diluted with 500 ml of water and extracted into EtOAc. The organic extract was washed successively with 1N NaOH, 1N HCl, water, and brine. The extract was dried over MgSO4, filtered and concentrated in vacuo to give 11.4 grams of the desired Weinreb amide as a thick colorless oil. This was sufficiently clean that it was used without further purification. 1H NMR (300 MHz, CDCl3) delta 7.26-7.10 (m, 2H), 6.99-6.93 (m, 2H), 5.18 (bd, J=8 Hz, 1H), 4.91 (m, 1H), 3.68 (s, 3H), 3.16 (s, 3H), 3.06-2.99 (dd, J=7 Hz, J=13 Hz, 1H), 2.88-2.81 (dd, J=7 Hz, J=13 Hz, 1H), 1.39 (s, 9H).

Reference： [1]Patent: US2003/144277,2003,A1

32
[ 5382-16-1 ]
[ 41153-30-4 ]
[ 186431-68-5 ]

Yield	Reaction Conditions	Operation in experiment
84%		EXAMPLE 59b [(S)-1-(4-Fluoro-benzyl)-2-(4-hydroxy-piperidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester 4-Hydroxypiperidine (0.29 mol) and (S)-N-t-Boc-p-fluoro-phenylalanine (0.28 mol) were coupled according to Procedure A giving crude product as a foam in 84% yield.
84%		Example 59b [(S)-1-(4-Fluoro-benzyl)-2-(4-hydroxy-piperidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester 4-Hydroxypiperidine (0.29 mol) and (S)-N-t-Boc-p-fluoro-phenylalanine (0.28 mol) were coupled according to Procedure A giving crude product as a foam in 84 % yield.

Reference： [1]Patent: US6107329,2000,A
[2]Patent: EP1134213,2001,A2

33
[ 41153-30-4 ]
[ 169499-15-4 ]

Yield	Reaction Conditions	Operation in experiment
91%		EXAMPLE 71 N-{N-[(2S,3S)-3-trans-ethoxycarbonyloxirane-2-carbonyl]-p-fluoro-L-phenylalanyl}morpholine In substantially the same manner as in Example 5, morpholine (278 mul) was condensed with Boc-p-fluoro-L-phenylalanine (900 mg, manufactured by Bachera Fein Chemikalien AG, Switzerland) to give N-(Boc-p-fluoro-L-phenylalanyl)morpholine (1.02 g) as a white powder (yield 91%).

Reference： [1]Patent: US5556853,1996,A

34
[ 41153-30-4 ]
[ 543-27-1 ]
[ 149267-74-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; sodium borohydrid; triethylamine; In tetrahydrofuran; hexane; water;	b N-Boc-(p-fluorophenylalaninol) At from -5 C. to -10 C. 9.66 ml (69 mmol) of triethylamine are added to a solution of 17.9 g (63 mmol) of N-Boc-(p-fluorophenylalanine) in 73 ml of abs. THF, and a solution of 9.05 ml (69 mmol) of chloroformic acid isobutyl ester in 44 ml of abs. THF is added dropwise thereto. After stirring for 0.5 h at RT, the resulting precipitate is filtered off with suction. The filtrate is added dropwise, with cooling, to 4.77 g (126 mmol) of sodium borohydride in 28 ml of water. The mixture is stirred for 4 h at RT and acidified with 10% citric acid, the THF is partially removed by evaporation using a RE and the residue is partitioned between 3 portions of ethyl acetate and 2 portions of 2N sodium hydroxide solution, water, saturated sodium hydrogen carbonate solution and brine. The organic phases are dried with sodium sulfate, concentrated by evaporation, dissolved in a small amount of methylene chloride and crystallized by the addition of hexane to yield the title compound: TLC Rf (N)=0.36; tRet (I)=16.8 min; 1 H-NMR (200 MHz, CD3 OD): 7.24 (dd, 8 and 5 Hz, 2H), 6.98 (t, 8 Hz, 2H), 3.73 (m, 1H), 3.47 (d, 5 Hz, 2H), 2.88 (dd, 13 and 6 Hz, 1H), 2.62 (dd, 13 and 8 Hz, 1H), 1.36 (s, 9H).

Reference： [1]Patent: US5753652,1998,A

35
[ 24424-99-5 ]
[ 51-65-0 ]
[ 41153-30-4 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In 1,4-dioxane; hexane; water;	a N-Boc-(p-fluorophenylalanine) In 0.4 1 of dioxane/water 1:1 20 g (109 mmol) of p-fluorophenylalanine (Fluka, Buchs, Switzerland) are reacted with 35.5 g (163 mmol) of Boc-anhydride and 150 g (1.09 mol) of potassium carbonate. After 4 h, the reaction mixture is acidified with citric acid solution and extracted with 3 portions of ethyl acetate. The organic phases are washed with 10% citric acid, water and brine, dried with sodium sulfate and concentrated by evaporation. Dissolution of the residue in a small amount of methylene chloride and crystallisation by the addition of hexane yields the title compound: tRet (I)=16.9 min.

Reference： [1]Patent: US5753652,1998,A

36
bis(tetraethylammonium) ethyl phosphate [ No CAS ]
[ 41153-30-4 ]
[ 1004510-96-6 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 15848 - 15854

37
[ 41153-30-4 ]
[ 67-63-0 ]
[ 1029063-14-6 ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 15848 - 15854

38
[ 67-56-1 ]
[ 41153-30-4 ]
[ 134362-34-8 ]

Yield	Reaction Conditions	Operation in experiment
87%		Intermediate 3; (S)-f°rt-Butyl 4-(diethoxyphosphoryl)-1-(4-fluorophenyl)-3-oxobutan-2-ylcarbamate; <n="113"/>[00270] Intermediate 3A. (S)-methyl 2-(tert-butoxycarbonylamino)-3-(4- fluorophenyl)propanoate: Intermediate 3A was prepared following a modified procedure described by Zeggaf {Tetrahedron 1989, 45(16):5039-5050). To a cooled (0 C) solution of (S)-2-(tert-butoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid (6.00 g, 21.18 mmol) and TEA (5.90 mL, 42.4 mmol) in DCM (60 mL) was added dropwise isobutyl chloroformate (3.06 mL, 23.30 mmol). The reaction mixture was stirred at 0 C for 10 min, and then methanol (1.714 mL, 42.4 mmol) was added. After 30 min, the reaction mixture was diluted with CH2CI2 and then washed with IM HCl (1 x 50 mL), saturated NaHCO3 (1 x 50 mL) and brine (1 x 50 mL). The organic layer was dried over Na2SC>4, filtered and concentrated. Purification by normal phase chromatography gave Intermediate 3A (5.50 g, 87 % yield) as a clear, colorless oil. MS (ESI) m/z: 298.1 (M+H)i. 1H NMR (400 MHz, CDCl3) delta ppm1.42 (s, 9 H) 3.01 (dd, J=14.18, 6.36 Hz, 1 H) 3.10 (dd, J=13.69, 5.87 Hz, 1 H) 3.71 (s, 3 H) 4.52 - 4.60 (m, 1 H) 4.99 (d, br, J=7.34 Hz, 1 H) 6.98 (t, J=8.80 Hz, 2 H) 7.06 - 7.12 (m, 2 H).

Reference： [1]Patent: WO2009/114677,2009,A1 .Location in patent: Page/Page column 111-112

39
[ 41153-30-4 ]
[ 244152-11-2 ]
[ 1226790-27-7 ]

Reference： [1]Organic and Biomolecular Chemistry,2010,vol. 8,p. 1577 - 1587

40
[ 41153-30-4 ]
[ 591-19-5 ]
[ 1240523-14-1 ]

Yield	Reaction Conditions	Operation in experiment
92%	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; for 1.5h;	(S)-tert-Butyl l-(3-bromophenylamino)-3-(4-fluorophenyl)-l-oxopropan-2-ylcarbamate(34.4B). To a flask were weighed in 3-bromobenzenamine 34.4.A (513 mg, 3 mmol), (S)-2-(tert-butoxycarbonyl)-3-(4-fluorophenyl)propanoic acid (0.89 g, 3.1 mmol), and N l-((ethylimino)methylene)-N3,N3-dimethylpropane- 1,3 -diamine hydrochloride (1.7g, 8.9 mmol). Pyridine was added as a solvent. The reaction was stirred for 1.5 hours and worked up with ethyl acetate and water. Silica gel chromatography afforded 1.2 g (92%) of 34.4.B.

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 113

41
[ 692888-92-9 ]
[ 41153-30-4 ]
[ 1240521-45-2 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 80℃; for 4h;	S)-tert-Butyl 3-(4-fluorophenyl)-l-oxo-l-(2-(pyridin-4-yl)thiazol-5- ylamino)propan-2-ylcarbamate (5.2A). A mixture of 2-(pyridin-4-yl)thiazol-5 -amine (0.987 g, 5.57 mmol), (S)-2-(tert-butoxycarbonyl)-3-(4-fluorophenyl)propanoic acid (1.58 g, 5.57 mmol), HBTU (2.11 g, 5.57 mmol) and N-ethyl-N-isopropylpropan-2-amine (2.43 ml, 13.9 mmol) in N,N-dimethylformamide (11.1 ml, 5.57 mmol) was allowed to stir at 80 0C for 4 hours. 20 mL of water was added and the resulting mixture was extracted with DCM (40 mL x 4). The extract was dried and concentrated. The residue was purified by CombiFlash using 0-10% methanol/DCM to give 250 mg of (S)-tert-butyl 3-(4- fluorophenyl)- 1 -oxo- 1 -(2-(pyridin-4-yl)thiazol-5-ylamino)propan-2-ylcarbamate 5.2A. 400 MHz 1H NMR (CD3OD) delta: 8.78 (d, 2H), 8.43 (d, J = 8.0 Hz, 2H), 7.87 (s, IH), 7.27 (dd, J = 8,0, 4.0 Hz, 2H), 7.01 (dd, 2H), 4.50 (m, IH), 3.15 (m, IH), 2.99 (m, IH), 1.40 (s, 9H). LCMS (ES+) m/z 443.

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 44

42
[ 41153-30-4 ]
[ 19790-96-6 ]
[ 1309580-83-3 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 4h;	3.2.A 3.2.B[0205] (S)-tert-Butyl 3-(4-chlorophenyl)-l-oxo-l-(3-(pyridin-4-yl)isoxazol-5- ylamino)propan-2-ylcarbamate (3.2.B). To a 100 ml flask was added 3-(pyridin-4- yl)isoxazol-5 -amine (890 mg, 5.5 mmole, available from Betapharma), (S)-2-(tert- butoxycarbonyl)-3-(4-fluorophenyl)propanoic acid (1877 mg, 6.6 mmole), EDC (2117 mg, 11 mmole), and 10 ml of pyridine. The reaction was stirred at room temperature for 4 hours at which time the excess pyridine was removed with a stream of nitrogen (500C) and the crude was partitioned between 500 ml of DCM 3 x 100 ml of water. The organic solvent was then removed by rotary evaporation and the crude purified by reverse phase preparative HPLC to give (S)-tert-butyl 3-(4-fluorophenyl)-l-oxo-l-(3-(pyridin-4-yl)isoxazol-5- ylamino)propan-2-ylcarbamate TFA 3.2.B as a white solid 620 mg, 26 % yield)

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 38-39

43
[ 1240521-65-6 ]
[ 41153-30-4 ]
[ 1240521-66-7 ]

Yield	Reaction Conditions	Operation in experiment
76%	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 20℃;	tert-Butyl (S)-3-(4-fluorophenyl)-l-(l-methyl-3-(2-(methylamino) pyrimidin-4-yl)-lH-pyrazol-5-ylamino)-l-oxopropan-2-ylcarbamate (9.E). The mixture of 4-(5 -amino- 1 -methyl- lH-pyrazol-3-yl)-N-methylpyrimidin-2-amine, 9.D (72.0 mg, 353 mumol), boc-4-fluoro-l-phenylalanine (99.9 mg, 0.35 mmol) and Nl-((ethylimino) methylene)-N3,N3-dimethylpropane- 1,3 -diamine hydrochloride (81.1 mg, 0.42 mmol) in pyridine (1.5 ml) was stirred at room temperature overnight. The LCMS results indicated the reaction was done. The mixture was purified by preperative HPLC to give 9.E. 0.125 g, yield 76%. 1H NMR (500 MHz, acetonitrile-Js) delta ppm 8.66 (IH, s), 7.26 - 7.42 (3 H, m), 7.11 (2 H, t, J= 8.8 Hz), 6.96 (1 H, s), 4.45 (1 H, m), 3.77 (3 H, s), 3.20 (1 H, m), 3.12 (3 H, s), 3.01(1 H, m),1.41 (9 H, s). MS ESI (pos.) m/e: 470.2 (M+H)+.

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 54

44
methyl-3-(2-methylpyridin-4-yl)-1H-pyrazol-5-amine hydrochloride [ No CAS ]
[ 41153-30-4 ]
[ 1240521-98-5 ]

Yield	Reaction Conditions	Operation in experiment
56.6%	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; at 20℃; for 4h;	Tert-butyl (S)-3-(4-fluorophenyl)-l-(l-methyl-3-(2-methylpyridin-4-yl)- lH-pyrazol-5-ylamino)-l-oxopropan-2-ylcarbamate (16.1.E). To a 100 ml flask was added l-methyl-3-(2-methylpyridin-4-yl)-lH-pyrazol-5 -amine HCl 16.1.D, (310 mg, 1.65 mmole), boc-4-fluoro-l-phenylalanine (700 mg, 2.47 mmole), EDC (947 mg, 4.94 mmole) and 50 ml of pyridine. The reaction was stirred at room temperature for 4 hours at which time the solvent was removed with a stream of nitrogen (50 0C). The crude product was purified by reverse phase preparative HPLC to give tert-butyl (S)-3-(4-fluorophenyl)-l- ( 1 -methyl-3 -(2-methy lpyridin-4-yl)- 1 H-pyrazol-5 -ylamino)- 1 -oxopropan-2-ylcarbamate TFA 16.1.E as a light yellow solid (529 mg 56.6% yield).

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 69-70

45
[ 1240522-43-3 ]
[ 41153-30-4 ]
[ 1240522-44-4 ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 80℃; for 3h;	tert-Butyl (S)-3-(4-fluorophenyl)-l-(4-methyl-2-(2-methylpyridin-4- yl)thiazol-5-ylamino)-l-oxopropan-2-ylcarbamate (22D). A mixture of 4-methyl-2-(2- methylpyridin-4-yl)thiazol-5-amine (0.475 g, 2.3 mmol), (S)-2-(tert-butoxycarbonyl)-3-(4- fluorophenyl)propanoic acid (0.66 g, 2.3 mmol), HBTU (0.88 g, 2.3 mmol) and N-ethyl-N- isopropylpropan-2-amine (1.2 ml, 6.9 mmol) in N,N-dimethylformamide (4.6 ml, 2.3 mmol) was allowed to stir at 80 0C for 3 hours. The mixture was directly subjected to HPLC purification to give 61 mg of tert-butyl (S)-3-(4-fluorophenyl)-l-(4-methyl-2-(2- methylpyridin-4-yl)thiazol-5-ylamino)-l-oxopropan-2-ylcarbamate 22D. 400 MHz 1H NMR (CDCl3) delta: 8.51 (d, J = 8.0 Hz, IH), 7.84 (s, IH), 7.69 (d, J = 4.0 Hz, IH), 7.19 (s, IH), 7.17 (obscured dd, J = 8.0, 4.0 Hz, 2H), 6.93 (dd, J = 8.0, 8.0 Hz, 2H), 5.36 (d, J = 8.0 Hz, IH), 4.58 (m, IH), 3.17 (dd, J = 16.0, 8.0 Hz, 3.01 (dd, J = 16.0, 8.0 Hz, IH), 2.71 (s, 3H), 2.28 (s, 3H), 1.37 (s, 9H). LCMS (ES+) m/z 471.

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 88

46
[ 1240522-47-7 ]
[ 41153-30-4 ]
[ 1240522-52-4 ]

Yield	Reaction Conditions	Operation in experiment
69%	With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride;	(S)-Tert-butyl 3-(4-fluorophenyl)-l-(l-methyl-3-(pyridine-4-yl)-lH- pyrazol-5-ylamino)-l-oxopropan-2-ylcarbamate (23.1.B). To a flask with 23.2.A (999 mg, 4.9 mmol, prepared as in example 23.1) was added (S)-2-(tert-butoxycarbonyl)-3-(4- fluorophenyl)propanoic acid (1.46g, 5.2 mmol) and Nl-((ethylimino)methylene)-N3,N3- dimethylpropane-l,3-diamine hydrochloride (2.83 g, 14.7 mmol). Then pyridine was added as a solvent. The reaction was stirred overnight. Standard aqueous workup with water and ethyl acetate and silica gel chromatography afforded 1.58 g (69%)

Reference： [1]Patent: WO2010/93849,2010,A2 .Location in patent: Page/Page column 92

47
[ 41153-30-4 ]
[ 74-88-4 ]
[ 134362-34-8 ]

Reference： [1]Organic Letters,2010,vol. 12,p. 3870 - 3873

48
[ 41153-30-4 ]
[ 1609-66-1 ]
C₂₈H₃₆FN₃O₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 382 - 386
[2]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 656 - 659

49
[ 267876-25-5 ]
[ 41153-30-4 ]
[ 1300197-96-9 ]

Yield	Reaction Conditions	Operation in experiment
41%		Boc-4-fluoro-Phe-OH (459mg, 1.62mmol) was dissolved in CH2C12 (30mls). To this solution was added HBTU (615mg, 1.62mmol) and triethylamine (490mg, 4.86mmol). After 15mins C-(lH-pyrrolo[2,3-b]pyridin-5-yl)-methylamine (250mg, 1.7mmol) was added. After 2 hrs at room temperature the reaction mixture was diluted with CHC13 (150mls), this solution was washed with sat. NaHC03 (lx50mls), water (lx50mls), brine (lx50mls), dried (Na2S04) and evaporated in vacuo. The residue was purified by flash chromatography (silica), eluent 10% MeOH, 90% CH2C12, fractions combined and evaporated in vacuo to give a white solid identified as the title compound.Yield = 275mg, 0.67mmol, 41%[M+H]+ = 413.21

Reference： [1]Patent: WO2011/51672,2011,A1 .Location in patent: Page/Page column 70

50
[ 41153-30-4 ]
2-amino-5-methylamino-6-methylpyridine dihydrochloride [ No CAS ]
[ 1300008-37-0 ]

Yield	Reaction Conditions	Operation in experiment
96%		C. [(S)-l-[(6-Amino-pyridin-3-ylmethyl)-carbamoyl]-2-(4-fluoro-phenyl)-ethyl]- carbamic acid tert-butyl esterBoc-4-fluoro-Phe-OH (1.28g, 4.52mmol) was dissolved in CH2Cl2(25mls). HBTU (1.71g, 4.52mmoI) was added followed by triethylamine (1.37g, 13.55mmol). After 15 mins 5-aminomethyl-6-methyl-pyridin-2-ylamine dihydrochloride (3.58g, 18.2mmol) was added. After 3 hrs at room temperature the reaction mixture was diluted with CHC13 (50mls), this solution was washed with sat. NaHC03 (lx20mls), water (lx20mls), brine (lx20mls), dried (Na2S04) and evaporated in vacuo. The residue was purified by flash chromatography (silica), eluent 10%MeOH, 90% dichloromethane, fractions combined and evaporated in vacuo to give a yellow oil identified as the title compound.Yield = 1.75g, 4.38mmol, 96%[M+H]+ = 403.49

Reference： [1]Patent: WO2011/51671,2011,A1 .Location in patent: Page/Page column 64

51
2-amino-5-thiazolemethylamine hydrochloride [ No CAS ]
[ 41153-30-4 ]
[ 1300217-11-1 ]

Yield	Reaction Conditions	Operation in experiment
57%		Boc-4-fluoro-Phe-OH (2.0g, 7.06mmol) was dissolved in CH2C12 (lOOmls). To this solution was added HBTU (2.95g, 7.77mmol) and triethylamine (2.14g, 21.18mmol). After 20mins 2-amino-5-thiazolemethylamine hydrochloride (1.29g, 7.77mmol) was added. After a further 20 mins at room temperature the reaction mixture was diluted with CHC13 (150mls), this solution was washed with sat. NaHC03 (lx50mls), water (lx50mls), brine (lx50mls), dried (Na2S04) and evaporated in vacuo. The residue was purified by flash chromatography (silica), eluent 3% MeOH, 7% CHC13, fractions combined and evaporated in vacuo to give a white solid identified as the title compound. Yield = 1.575g, 3.99mmol, 57%[M+H]+ = 413.1 1

Reference： [1]Patent: WO2011/51673,2011,A1 .Location in patent: Page/Page column 68-69

52
[ 67-56-1 ]
[ 41153-30-4 ]
methyl (S)-2-amino-3-(4-fluorophenyl)propanoate hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With acetyl chloride; In methanol; at 20℃;Cooling with ice;	hyl (S)-2-amino-3-(4-fluorophenyl)propanoate hydrochloride (1944) Methanol (10 mL) was stirred and cooled in an ice-bath and treated dropwise with acetyl chloride (1.8 mL, 25.3 mmol). The solution was stirred for 10 min., treated with (S)-2-((tert- butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoic acid (730 mg, 2.58 mmol) and stirred at room temperature overnight. The solution was evaporated to give the title compound (610 mg, 99%) as a yellow solid. LC-MS: [M+H]+ = 198.

Reference： [1]Patent: WO2017/68412,2017,A1 .Location in patent: Page/Page column 281
[2]Journal of Peptide Science,2012,vol. 18,p. 418 - 426

53
[ 32955-21-8 ]
[ 41153-30-4 ]
C₁₉H₂₂FN₃O₅S [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2012,vol. 58,p. 624 - 639

54
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1(2H)-one hydrochloride [ No CAS ]
[ 41153-30-4 ]
[ 1416468-79-5 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-[(1-(cyano-?2-?ethoxy-?2-?oxoethylidenaminooxy)?dimethylamino-?morpholino)]-uronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 4h;	B49. tert-Butyl [(2S)-1 -{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1 -oxo-4a,5,6,7,8,8a- hexahydrophthalazin-2(1 H)-yl]piperidin-1 -yl}-3-(4-fluorophenyl)-1 -oxopropan-2- yl]carbamate; To a mixture of N-(tert-butoxycarbonyl)-4-fluoro-L-phenylalanine (500 mg) and DIPEA (1.15 ml) in DCM (15 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexa- hydrophthalazin-1 (2H)-one hydrochloride (720 mg; compound B76) and COMU (830 mg) and the reaction mixture was stirred for 4 h at RT. Afterwards a half -saturated aqueous sodium bicarbonate solution was added and the mixturewas extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [silica gel, eluent: Petrolether/EtOAc, 1/1 (v/v)] to give the title compound as a solid. MS: calc: C35H45FN406 (636.75) found: [MH+] = 637.0; [MNa+] = 659.1 ; [MH+ - Boc] = 537.2

Reference： [1]Patent: WO2012/171900,2012,A1 .Location in patent: Page/Page column 93

55
[ 118-31-0 ]
[ 41153-30-4 ]
tert-butyl (S)-(3-(4-fluorophenyl)-1-((naphthalen-1-ylmethyl)amino)-1-oxopropan-2-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%		[0083j Carboxylic acid (1 .0 eq.), O-(7-Azabenzotriazol- 1 -yl)-N,N,N,N? - tetramethyluronium hexafluorophosphate (HATU) (1.2 eq.) and 1 -Hydroxy-7-Azabenzotriazole (HOAt) 0.6M in DMF (1.0 eq.) were dissolved in DMF under argon atmosphere. The solution was cooled to 0 C and amine (1.1 eq.) was added. After stirring for 5 minutes at 0 C, Hunig?sbase (3 - 4 eq.) was added. The reaction mixture was stirred at 0 C. After completion of reaction (1 h; monitored by LCMS), water was added to reaction mixture and stirred 30 minutes. Product was isolated either by filtration or ethyl acetate extraction:_DPLG-2122 was prepared following the general procedure for HATU mediatedcoupling of Boc-4-F-Phe-OH (2.OOg, 7.06 mmol) and 1-naphthylmethylamine (1.17 mL, 7.77mmol). After completion of reaction (1 h), 100 mL water was added to the reaction mixture. Aprecipitate was formed. The mixture was stirred for 15 minutes and filtered. The precipitate waswashed with water and dried to give 2.96 g (99%) product. ?H NMR (500 MHz, DMSO-d6) oe8.47 (t, J 5.8 Hz, 1H), 8.03 (dd, J 6.3, 3.4 Hz, 1H), 7.94 (dd, J 6.2, 3.4 Hz, 1H), 7.84 (d, J= 8.1 Hz, 1H), 7.55 - 7.52 (m, 2H), 7.44 - 7.41 (m, 1H), 7.38 - 7.36 (m, 1H), 7.28 - 7.25 (m,2H), 7.07 -7.00 (m, 3H), 4.74 (d, J= 5.6 Hz, 2H), 4.25 -4.15 (m, 1H), 2.93 (dd, J 13.6, 5.1Hz, 1H), 2.77 (dd,J= 13.6, 10.0 Hz, 1H), 1.30 (s, 9H).
99%		General procedure: Carboxylic acid (1.0 eq.), O-(7-Azabenzotriazol-1-yl)-N,N,N,N?-tetramethyluronium hexafluorophosphate(HATU) (1.2 eq.) and 1-Hydroxy-7-Azabenzotriazole(HOAt) 0.6M in DMF (1.0 eq.) were dissolved in DMF under argon atmosphere. The solution was cooled to 00 C. and amine (1.1 eq.) was added. Afier stirring for 5 minutes at 00 C., Huenig?s base (3-4 eq.) was added. The reaction mixture was stirred at 00 C. Afier completion of reaction (1 h; monitored by LCMS), water was added to reaction mixture and stirred 30 minutes. Product was isolated either by filtration or ethyl acetate extraction; DPLG-2122 was prepared following the general procedure for HATU mediated coupling of Boc-4-F-Phe-OH (2.00 g, 7.06 mmol) and 1-naphthylmethylamine (1.17 mL, 7.77 mmol). After completion of reaction (1 h), 100 mL water was added to the reaction mixture. A precipitate was formed. The mixture was stirred for 15 minutes and filtered. The precipitate was washed with water and dried to give 2.96 g (99%) product. 1H NMR (500 MHz, DMSO-d6) delta 8.47 (t, J=5.8 Hz, 1H), 8.03 (dd, J=6.3, 3.4 Hz, 1H), 7.94 (dd, J=6.2, 3.4 Hz, 1H), 7.84 (d, J=8.1 Hz, 1H), 7.55-7.52 (m, 2H), 7.44-7.41 (m, 1H), 7.38-7.36 (m, 1H), 7.28-7.25 (m, 2H), 7.07-7.00 (m, 3H), 4.74 (d, J=5.6 Hz, 2H), 4.25-4.15 (m, 1H), 2.93 (dd, J=13.6, 5.1 Hz, 1H), 2.77 (dd, J=13.6, 10.0 Hz, 1H), 1.30 (s, 9H).

Reference： [1]Patent: WO2015/106200,2015,A2 .Location in patent: Paragraph 0083; 0087
[2]Patent: US2017/121366,2017,A1 .Location in patent: Paragraph 0160; 0164; 0165
[3]Journal of the American Chemical Society,2013,vol. 135,p. 9968 - 9971
[4]MedChemComm,2019,vol. 10,p. 1958 - 1965

56
[ 41153-30-4 ]
C₁₄H₁₈FN₂O₃Pol [ No CAS ]

Reference： [1]ACS Combinatorial Science,2013,vol. 15,p. 335 - 339

57
[ 483366-11-6 ]
[ 41153-30-4 ]
tert-butyl N-[(2S)-1-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A solution of compound 3 (10.0 g, 50.96 mmol) in CH3CN (50 mL) was added 4-methylbenzenesulfonic acid hydrate (14.54 g, 76.43 mmol) and stirred at room temperature for 24 h. After the reaction completed, the solution was removed in vacuo. The residual white solid was dissolved in EtOAc (100 mL) and put into fridge overnight, the product 4 (10.3 g, 75%) was precipitated as a white needle crystal. 1H NMR (300 MHz, CD3OD) delta 7.77 (d, J = 7.8 Hz, 2H), 7.20 (d, J = 8.1 Hz, 2H), 4.76-4.75 (m, 1H), 3.51-3.50 (m, 2H), 2.38 (s, 3H), 2.34-2.31 (m, 1H), 2.17-2.09 (m, 2H), 1.90-1.87 (m, 1H). MS (ESI) m/z 97 [M+H]+

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7418 - 7429

58
[ 204387-54-2 ]
[ 41153-30-4 ]
C₁₉H₂₄FN₃O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: (S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid (compound 5a, 203.6 mg, 0.768 mmol) in DMF (5 mL) was added HOBt (283.2 mg, 2.10 mmol) and EDCI (257.8 mg, 1.396 mmol). After stirring for 30 min compound 4 (187.2 mg, 0.698 mmol) and additional TEA (0.30 mL, 2.10 mmol) were added. This solution was allowed to stir at room temperature for 20 h and then the saturated NaHCO3 was added. The mixture was extracted with EtOAc and washed with saturated NaCl, dried over Na2SO4 and concentrated. The residue was purified with flash chromatography on silica gel, eluted with a mixture of PE/EA (4/1, v/v) to afford 6a (130 mg, 54%) as a white solid.

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 7418 - 7429

59
[ 666748-56-7 ]
[ 41153-30-4 ]
[ 1416468-79-5 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-[(1-(cyano-?2-?ethoxy-?2-?oxoethylidenaminooxy)?dimethylamino-?morpholino)]-uronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 4h;	To a mixture of N-(tert-butoxycarbonyl)-4-fluoro-L-phenylalanine (500 mg) and DIPEA (1.15 ml) in DCM (15 ml) was added (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(piperidin-4-yl)-4a,5,6,7,8,8a-hexa-hydrophthalazin-1(2H)-one hydrochloride (720 mg; compound B76) and COMU (830 mg) and the reaction mixture was stirred for 4 h at RT. Afterwards a half-saturated aqueous sodium bicarbonate solution was added and the mixturewas extracted twice with DCM. The combined organic phases were dried over magnesium sulphate and the organic layer was concentrated under reduced pressure. The resulting residue was purified by flash column chromatography [silica gel, eluent: Petrolether/EtOAc, 1/1 (v/v)] to give the title compound as a solid. [0574] MS: calc.: C35H45FN4O6 (636.75) found: [MH+]=637.0; [MNa+]=659.1; [MH+-Boc]=537.2

Reference： [1]Patent: US2014/112945,2014,A1 .Location in patent: Paragraph 0573; 0574

60
[ 110-85-0 ]
[ 41153-30-4 ]
[ 1311400-12-0 ]

Reference： [1]Amino Acids,2011,vol. 40,p. 1503 - 1511

61
[ 41153-30-4 ]
[ 95-54-5 ]
[ 1311400-13-1 ]

Reference： [1]Amino Acids,2011,vol. 40,p. 1503 - 1511

62
[ 41153-30-4 ]
(S)-methyl 2-amino-3-(4-fluorophenyl)propanoate [ No CAS ]
Boc-4-fluoro-L-phenylalanine-4-fluoro-L-phenylalanine-OMe [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75.5%	With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In dichloromethane; at 20℃; for 48h;Cooling with ice;	500 mg (1.766 mmol) of Boc-L(4F)Phe-OH was dissolved in 25 mL dry DCM in an ice-water bath. NH2-L-(4F)Phe -OMe 697.13 mg (3.532 mmol) was isolated from the corresponding methyl ester hydrochloride by neutralization, subsequent extraction with ethyl acetate and solvent evaporation. It was then added to the reaction mixture, followed immediately by 365 mg (1.766 mmol) dicyclohexylcarbodiimide (DCC) and 239 mg (1.766 mmol) of HOBt. The reaction mixture was allowed to come to room temperature and stirred for 48 h. DCM was evaporated and the residue was dissolved in ethyl acetate (60 mL) and dicyclohexyl urea (DCU) was filtered off. The organic layer was washed with 2 M HC1 (3 x 30 mL), brine (2 x 30 mL), 1 M sodium carbonate (3 x 30 mL) and brine (2 x 30 mL) and dried over anhydrous sodium sulfate; and evaporated in a vacuum to yield compound 8a, as a white solid. The product was purified by silica gel (100-200 mesh) using n hexane-ethyl acetate (4: 1) as eluent.Yield: 616.6 mg (1.334 mmol, 75.5%)1H NMR (CDC13, 400 MHz, ppm): 7.16-7.12 & 6.99-6.90 [m, 8H, Aromatic protons], 6.27-6.25 [d, 1H, NH 4F Phe(3)], 4.93 [b, 1H, NH 4F Phe(2)], 4.77-4.72 [m, 1H, CaH 4F Phe(3)], 4.28-4.27 [m, 1H, CaH 4F Phe(2)], 3.67 [s, 3H, OMe], 3.08-2.98 [m, 4H, CI3H 4F Phe(2) and 4F Phe(3)], 1.41 [s, 9H, Boc].MALDI-TOF (matrix:a-cyano-4-hydroxy cinnamic acid (CHCA)) : mlz= [M+Na] + 485.18 (calculated), 485.45 (observed), [M+K]+ 501.16 (calculated), 501.32 (observed).

Reference： [1]Chemical Communications,2014,vol. 50,p. 11154 - 11157
[2]Patent: WO2017/42805,2017,A1 .Location in patent: Page/Page column 25

63
[ 41153-30-4 ]
[ 144025-14-9 ]
C₃₃H₃₅F₂N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃;	General procedure: Ligands 3-11 were prepared by stepwise synthesis using Nalpha-Boc chemistry starting from (S)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydroisobenzofuran-5-carbonitrile (1).12 (S)-1-(4-Fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydroisobenzofuran-5-carbonitrile (1, 1mmol) and Nalpha-Boc-amino acid (1.1mmol) were dissolved in DMF (15mL) and cooled in an ice bath for 10 minutes. HBTU (1.2mmol) and DIEA (2mmol) were added to the reaction mixture and stirred for 1-2h at room temperature. The disappearance of the starting amine (1) was monitored by TLC. After completion of the reaction, saturated solution of NH4Cl (15mL) was added into the reaction mixture and extracted with EtOAc (3×15mL) and washed with aqueous NaHCO3 (5%, 3×15mL), brine (1×15mL), and water (1×15mL), consecutively. The organic extract was dried over anhydrous MgSO4 and filtered. The EtOAc was evaporated under reduced pressure and triturated with diethyl ether to give a solid. The Nalpha-Boc group was deprotected by 80% TFA in dichloromethane at 0C for 30min. After completion of the chain elongation by subsequent couplings and deprotections, the mixtures were evaporated under reduced pressure. The residues were triturated with diethyl ether and purified by preparative RP-HPLC (20-80% acetonitrile in aqueous 0.1% TFA within 20min for ligands (3-11) to give pure ligands as white powders in overall yields of 44-56%. The purity of the ligands was determined as 97% by analytical HPLC (i) 10-90% acetonitrile in aqueous 0.1% TFA in aqueous 0.1% TFA within 40min, (ii) 25-65% acetonitrile in aqueous 0.1% TFA in aqueous 0.1% TFA within 20min). The purity of the ligands were also checked by TLC using three different solvent systems (i) CHCl3/MeOH/AcOH=90:10:3, (ii) EtOAc/BuOH/H2O/AcOH=5:3:1:1, (iii) BuOH/H2O/AcOH=4:1:1. The sequence was repeated to insert other required amino acids in the desired peptide.

Reference： [1]Bioorganic and Medicinal Chemistry,2015,vol. 23,p. 1251 - 1259

64
[ 41153-30-4 ]
[ 100-51-6 ]
[ 127977-23-5 ]

Yield	Reaction Conditions	Operation in experiment
81%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 0 - 23℃;Inert atmosphere;	[0227j Boc-4F-Phe-OH (849.87 mg, 3.00 mmol) and 1-ethyl-3-(3- dimethylaminopropyl)carbodiimide hydrochloride (EDC) (690.12 mg, 3.60 mmol) weredissolved in dichloromethane (15.00 mL) under argon atmosphere. Benzyl alcohol (389.30 mg,3.60 mmol) was added to the mixture at 23 C. The solution was cooled to 0 C and triethylamine (0.5 mL, 3.60 mmol) was added. Reaction mixture was allowed to warm to room temperature (23 C) slowly and stirred at room temperature overnight. Dichloromethane was evaporated, and crude solid was extracted using ethyl acetate and water. Organic layer waswashed with aq. NaHCO3, iN HC1, water followed by saturated brine solution. Ethyl acetate layer was dried over anhydrous Na2SO4 and evaporated to give crude product. Crude was purified by combi-flash to give pure product (909 mg, 81%) as white solid. ?H NMR (500 MHz, Chloroform-d) oe 7.39 - 7.33 (m, 3H), 7.33 - 7.28 (m, 2H), 7.02 - 6.94 (m, 2H), 6.93 - 6.85 (m, 2H), 5.18 (d, J= 12.2 Hz, 1H), 5.09 (d, J= 12.2 Hz, 1H), 4.98 (d, J 8.2 Hz, 1H), 4.64 -4.56(m, 1H), 3.08 (dd, J= 14.0, 6.0 Hz, 1H), 3.02 (dd, J= 14.0, 5.9 Hz, 1H), 1.42 (s, 9H).
81%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 0 - 23℃;Inert atmosphere;	Boc-4F-Phe-OH (849.87 mg, 3.00 mmol) and1 -ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDC) (690.12 mg, 3.60 mmol) were dissolved indichloromethane (15.00 mE) under argon atmosphere. Benzyl alcohol (389.30 mg, 3.60 mmol) was added to the mixture at 23 C. The solution was cooled to 0 C. and triethylamine (0.5 mE, 3.60 mmol) was added. Reaction mixture was allowed to warm to room temperature (23 C.) slowly and stirred at room temperature overnight. Dichloromethane was evaporated, and crude solid was extracted using ethyl acetate and watet Organic layer was washed with aq. NaHCO3, iN HC1, water followed by saturated brine solution. Ethyl acetate layer was dried over anhydrous Na2SO4 and evaporated to give crude product. Crude was purified by combi-flash to give pure product (909 mg, 81%) as white solid. ?H NMR (500 MHz, Chloroform-d) oe 7.39- 7.33 (m, 3H), 7.33-7.28 (m, 2H), 7.02-6.94 (m, 2H), 6.93-6.85 (m, 2H), 5.18 (d, J=12.2 Hz, 1H), 5.09 (d, J=12.2 Hz, 1H), 4.98 (d, J=8.2 Hz, 1H), 4.64-4.56 (m, 1H), 3.08 (dd, J=14.0, 6.0 Hz, 1H), 3.02 (dd, J=14.0, 5.9 Hz, 1H), 1.42 (s, 9H).

Reference： [1]Patent: WO2015/106200,2015,A2 .Location in patent: Paragraph 0227
[2]Patent: US2017/121366,2017,A1 .Location in patent: Paragraph 0444; 0445

65
C₁₁H₂₂N₂O₃*C₂HF₃O₂ [ No CAS ]
[ 41153-30-4 ]
C₂₅H₃₈FN₃O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.23 g	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 0 - 20℃; for 12h;	To Boc-Aib-Ile-OMe (1), (1.75 g, 5.31 mmol), trifluoroacetic acid (3 ml) was added at 0C and stirred at room temperature. The removal of the Boc-group was monitored by TLC. After 12 hrs the trifluoroacetic acid was removed under reduced pressure to afford the crude trifluoroacetate salt. The residue was taken up in water and washed with diethyl ether. The pH of the aqueous solution was adjusted to 8 with sodium bicarbonate and extracted with ethyl acetate. The extracts were pooled, washed with saturated brine, dried over sodium sulphate, and concentrated to a highly viscous liquid that gave a positive ninhydrin test. This tripeptide free base was added to a well ice-cooled solution of Boc-(2F)-Phe-OH (1.0 g, 3.54 mmol) in DMF(4 mL) followed by HATU (1.35, 3.54 mmol) and DIPEA(2 mL). The reaction mixture was stirred at room temperature for 12 h. The residue was taken up in ethyl acetate. The organic layer was washed with 2M HCl (3 x 50 mL), 1M Na2CO3 solution (3 x 50 mL) and brine, dried over anhydrous Na2SO4 and evaporated in vacuo, to yield a white solid. Purification was done using silica gel as stationary phase and ethyl acetate-petroleum ether mixture as the eluent. Single crystals were grown from acetone-petroleum ether mixture by slow evaporation and were stable at room temperature.

Reference： [1]Supramolecular Chemistry,2015,vol. 27,p. 669 - 678

66
C₉H₁₆N₂O₃ [ No CAS ]
[ 41153-30-4 ]
methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanamido)-3-((S)-2-oxopiperidin-3-yl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: To a solution of 1a (2.0g, 6.7mmol) in anhydrous DCM (30mL) was added CF3COOH (5.0mL, 67mmol) slowly at 0C. Then, the reaction mixture was stirred at RT for 2h and then concentrated. To a solution of the residue obtained in DCM (40mL) was added Et3N drop-wise to adjust the pH to 7.0at 0C, and then Boc-L-Phe-OH (1.8g, 6.7mmol), EDCI (1.53g, 8.0mmol) and HOBt (1.08g, 8.0mmol) were sequentially added. After 20min, Et3N (3.8mL, 26.8mmol) was added drop-wise. Then, the reaction mixture was stirred at RT for 3h, followed by washing with H2O (50mL×2), saturated citric acid solution (50mL×2), saturated NaHCO3 solution (50mL×2) and brine (50mL×2). The organic phase was dried over Na2SO4 and concentrated, and the residue was purified by column chromatography (EtOAc: petroleum ether, 3: 1 v/v) to afford the pure product as a light yellow oil 2a (2.6g, 5.83mmol, 87%).
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; at 0 - 20℃; for 12.3333h;pH 7.0;	General procedure: To a solution of 11 (2.00 g, 6.7 mmol) in anhydrous DCM (30 mL) was added CF3COOH (5.0 mL, 67 mmol) slowly at 0 C. The reaction mixture was stirred at r.t. for 2 h and then concentrated. To a solution of the residue obtained in DCM (40 mL) was added Et3N dropwise to adjust the pH to 7.0 at 0 C, and then Boc-L-Phe(4-F)-OH (1.90 g, 6.7 mmol) or Cbz-L-Phe(4-F)-OH (2.12 g, 6.7 mmol), EDCI (1.53 g, 8.0 mmol) and HOBt (1.08 g, 8.0 mmol) were sequentially added. After 20 min, Et3N (3.8 mL, 26.8 mmol) was added drop-wise. Then, the reaction mixture was stirred at r.t. for 12 h, followed by washing with H2O (50 mL×2), saturated citric acid solution (50 mL×2), saturated NaHCO3 solution (50 mL×2) and brine (50 mL×2). The organic phase was dried over Na2SO4 and concentrated, and the residue was purified by column chromatography (EtOAc:petroleum ether, 3: 1 v/v) to afford the pure product as a white solid 12 (65%-74%).

Reference： [1]Journal of Medicinal Chemistry,2015,vol. 58,p. 9414 - 9420
[2]European Journal of Medicinal Chemistry,2016,vol. 124,p. 559 - 573
[3]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1762 - 1766
[4]Chemical Biology and Drug Design,2018,vol. 92,p. 1750 - 1762

67
[ 64-17-5 ]
[ 41153-30-4 ]
ethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]

Reference： [1]Organic Letters,2016,vol. 18,p. 5440 - 5443

68
4-[2-(2-{2-[2-(tetrahydro-2H-pyran-2-yloxy)ethoxy]ethoxy}ethoxy)ethoxy]piperidine [ No CAS ]
[ 41153-30-4 ]
(S)-1-{4-[2-(2-{2-[2-(tetrahydro-2H-pyran-2-yloxy)ethoxy]ethoxy}ethoxy)ethoxy]piperidin-1-yl}-2-tert-butoxycarbonylamino-3-(4-fluorophenyl)-1-propanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43.5%		The BOC-4-fluoro-L-phenylalanine (0.52g, 1,84mmol) dissolved in anhydrous dichloromethane (25 ml) in, added under ice bath 4-[2-(2-{2-[2-(tetrahydro-2H-pyran-2-yloxy)ethoxy]ethoxy}ethoxy)ethoxy]piperidine (HATU, 0.84g, 2 . 21mmol) and N, N-diisopropylethylamine (DIPEA, 0.39 ml, 2 . 21mmol), stirring the mixture at room temperature for 10 minutes, then adding 4 - [2 - (2 - {2 - [2 - (tetrahydro -2H-pyran-2-yloxy) ethoxy] ethoxy} ethoxy) ethoxy] piperidine (0.80g, 2 . 21mmol), stirring the mixture at room temperature for overnight. The saturated salt water washing, anhydrous Na 2 SO 4 drying, filtering, concentrated, obtaining white solid (0.50g, 43.5%), the product does not need to further purification of the directly used for the next step reaction.

Reference： [1]Patent: CN103819486,2016,B .Location in patent: Paragraph 0051-0053

69
C₁₅H₂₄N₂O*(x)ClH [ No CAS ]
[ 41153-30-4 ]
C₂₉H₄₀FN₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		The Boc amino acid AA2 as indicated below is preactivated by adding 1.0 eq TBTU and 4 eq DIPEA to a solution of 1.0eq Boc-4-Fluoro-Phe-OH in 5ml DMF. After 4 minutes, 1.5 mmol (1.0eq) H-D-Pro-NH-2Ad *HCl is added. The mixture is allowed to react for one hour at room temperature. The reaction mixture is transferred into a separation funnel with ethyl acetate and water. The combined organic phases are washed with 5% NaHCO3, 1 M KHSO4, and brine. The organic phase is dried over Na2SO4 and all volatile compounds are removed at 2mbar/ 40C water bath. The crude Boc-protected material is dissolved in 25ml/4M HCl in dioxane for 30 minutes. The hydrochloride is precipitated by adding 100ml of diisopropylether, filtered off and dried.

Reference： [1]Patent: WO2017/102587,2017,A1 .Location in patent: Page/Page column 17; 18

70
[ 38330-80-2 ]
[ 41153-30-4 ]
methyl (S)-4-((tert-butoxycarbonyl)amino)-5-(4-fluorophenyl)-3-oxopentanoate [ No CAS ]

Reference： [1]Advanced Synthesis and Catalysis,2018,vol. 360,p. 1072 - 1076

71
[ 71086-99-2 ]
[ 41153-30-4 ]
(S)-5-[2-(tert-butoxycarbonyl)amino-3(4-fluorophenyl)propanamido]-1H-indole-2-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71.1%	With pyridine; trichlorophosphate; In dichloromethane; at -10℃; for 2h;Inert atmosphere;	Boc-Phe (1a), (5g, 18.9mmol) was dissolved in 50mL of CH2Cl2, 5mL of pyridine and <strong>[71086-99-2]ethyl 5-amino-1H-indole-2-carboxylate</strong> (3.9g, 18.9mmol), -10 C Add phosphorus oxychloride (2.9g, 18.9mmol), add, continue stirring for 2h; add 10mL water to the reaction solution, separate the organic phase, wash once with 1M hydrochloric acid, dry, spin dry to obtain the title compound(S) 5-(2-(tert-Butoxycarbonyl)amino-3-phenylpropionamido}-1H-indole-2-carboxylic acid ethyl ester (2b), (6.6 g, yield 77.6%).
	With pyridine; trichlorophosphate; In dichloromethane; at -10℃; for 2h;	General procedure: To amixture of Boc-Phe-OH (33a) (5 g, 18.9 mmol), <strong>[71086-99-2]ethyl 5-amino-1H-indole-2-carboxylate</strong> (34) (3.9 g,18.9 mmol) and pyridine (5 mL) in CH2Cl2 (50 mL) at -10 C was added POCl3 (2.9 g, 18.9 mmol)dropwise. After addition, the reaction mixture was stirred at 10 C for 2 h when TLC analysisindicated completion of reaction, then H2O (10 mL) was added and the organic layer was separated,washed by hydrochloric acid (1 M, 10 mL), dried by Na2SO4, filtered. The filtrate was evaporated invacuum to get crude 35a as a brown solid, which was used for next step without further purification(6.6 g, 77.6% yield).

Reference： [1]Patent: CN109721539,2019,A .Location in patent: Paragraph 0105-0107
[2]Molecules,2018,vol. 23

72
[ 41153-30-4 ]
[ 107-14-2 ]
cyanomethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32%	With triethylamine; In N,N-dimethyl-formamide; at 0 - 20℃; for 2h;	To a solution of (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoic acid (42) (0.8 g, 2.82 mmol) in DMF (10 mL) was added TEA (0.787 mL, 5.65 mmol) followed by chloroacetonitrile (0.233 mL, 3.67 mmol) at 0C. After the addition, the reaction mixture was stirred at RT for 2h.TLC (50% EtOAc / petroleum ether) showed no starting material left. Then DMF was evaporated under reduced pressure, and the residue was diluted with EtOAc (20 mL) and water (50 mL). The two layers were separated and the aqueous layer was extracted with EtOAc(2 x 100 mL). The combined organic layers were washed with brine (2 x 100 mL), dried over sodium sulfate and concentrated under the reduced pressure to give cyanomethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoateas a gummy solid (1u) (0.4 g, 0.898 mmol, 32 % yield). 1H NMR (400 MHz, DMSO-d6): delta 7.48-7.46 (d, J=8.0 Hz, 1H), 7.30-7.27 (m, 2H), 7.12-7.08 (m, 1H), 5.01 (s, 2H), 4.27 - 4.24 (m, 1H), 3.033-2.84 (m, 2H), 1.32 - 1.29 (m, 9H) 19F NMR (376 MHz, DMSO-d6): -116.521 MS (ESI): 321.2 as [M-1] in -Ve mode.

Reference： [1]Tetrahedron Letters,2018,p. 4267 - 4271

73
C₁₃H₂₇NO₅*ClH [ No CAS ]
[ 41153-30-4 ]
C₂₇H₄₃FN₂O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: HATU (1.0 equiv., dissolved in 1.5 mL DMF) and DIPEA (3.0 equiv., dissolved in1.5 mL DMF) were added to a solution of N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine or 5-chloroindole-2-carboxylicacid (1.0 equiv.) in anhydrous DMF (1.5 mL). The reaction mixture wasstirred at room temperature for 10 min. Then, compound 8 or 10 (1.0 equiv.) was added to the reaction.The mixture was stirred at 45 C for 5 h. After cooling to room temperature, the mixture was dilutedwith water (30 mL) and extracted with EtOAc (30 mL x 3). The combined organic phase was washedwith brine (1 L x 2), dried over anhydrous Na2SO4, and evaporated. The residue was purified byreversed-phase chromatography (methanol-water (20-90%)) to give the product 9 or 11.

Reference： [1]Molecules,2019,vol. 24

74
[ 41153-30-4 ]
[ 198904-31-3 ]
(5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

75
[ 1534-90-3 ]
[ 41153-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

76
ethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]
[ 41153-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

77
[ 4097-89-6 ]
[ 41153-30-4 ]
tri-tert-butyl ((2S,2'S,2''S)-((nitrilotris(ethane-2,1-diyl))tris(azanediyl))tris(3-(4-fluorophenyl)-1-oxopropane-1,2-diyl))tricarbamate [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 12465 - 12468
Angew. Chem.,2019,vol. 131,p. 12595 - 12598,4

78
[ 41153-30-4 ]
methyl (S)-2-amino-3-(4-fluorophenyl)propanoate hydrochloride [ No CAS ]
Boc-4-fluoro-L-phenylalanine-4-fluoro-L-phenylalanine-OMe [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 9792 - 9805

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[ CAS No. 41153-30-4 ] {[proInfo.proName]}

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[ 41153-30-4 ] Synthesis Path-Upstream 1~3

[ 41153-30-4 ] Synthesis Path-Downstream 1~78

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