[ CAS No. 61275-22-7 ] {[proInfo.proName]}

Name: 61275-22-7|(S)-2-Amino-N-methylpropanamide hydrochloride|97%
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SKU: A212462
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Quality Control of [ 61275-22-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 61275-22-7 ]

Product Details of [ 61275-22-7 ]

CAS No. :	61275-22-7	MDL No. :	MFCD00237739
Formula :	C₄H₁₁ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHWFDFLWTAIHRE-DFWYDOINSA-N
M.W :	138.60	Pubchem ID :	18595779
Synonyms :

Calculated chemistry of [ 61275-22-7 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.02
TPSA :	55.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	48.0 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	40.7 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	74.6 mg/ml ; 0.538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Safety of [ 61275-22-7 ]

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 [ 61275-22-7 ]

* 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 [ 61275-22-7 ]
Downstream synthetic route of [ 61275-22-7 ]

[ 61275-22-7 ] Synthesis Path-Upstream 1~3

1
[ 84851-00-3 ]
[ 61275-22-7 ]

Reference： [1] Organic Letters, 2004, vol. 6, # 21, p. 3675 - 3678
[2] Journal of the American Chemical Society, 1993, vol. 115, # 10, p. 4228 - 4245

2
[ 1115-59-9 ]
[ 61275-22-7 ]

Yield	Reaction Conditions	Operation in experiment
2.2 g	Stage #1: With methylamine In ethanol for 97 h; Stage #2: With sodium hydrogencarbonate; potassium carbonate In water Stage #3: With hydrogenchloride In diethyl ether for 0.166667 h;	l-Alanine ethyl ester hydrochloride (8.1 g, 52.4 mmol) was stirred in an ethanolic methylamine solution (36 mL, 289 mmol) for 97 h then evaporated. The residue was taken up in potassium carbonate (4 M, 30 mL) and sodium bicarbonate (saturated, 20 mL) then extracted with chloroform (5.x.25 mL), which was dried over sodium carbonate and evaporated to yield crude l-Alanine N-methylamide, a red oil (3.62 g, 35.5 mmol, 68percent). A solution of the free amine (1.9 g, 18.5 mmol) in diethyl ether (200 mL) was treated with hydrogen chloride gas for 10 min before the product was removed by filtration and washed with diethyl ether to yield the hydrochloride salt, a clear crystalline solid (2.2 g, 16.0 mmol, 86percent). This was further purified by recrystallisation from ethanol and hexane; mp 213-215 °C; [α]_D²⁵ 19.6 (c 0.1, CH₃OH); ν_max (NaCl disk)/cm^-1 3408, 1674, 1514, 1417, 1275, 1169; δ_H (400 MHz, D₂O) 3.85 (1H, q, J 7.1, CH), 2.60 (3H, s, NCH₃), 1.32 (3H, d, J 7.1, CCH₃); δ_C (100 MHz, D₂O) 174.1 (C), 51.2 (CH), 28.5 (CH₃), 19.2 (CH₃).

Reference： [1] Tetrahedron, 2011, vol. 67, # 23, p. 4263 - 4267

3
[ 2491-20-5 ]
[ 74-89-5 ]
[ 61275-22-7 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 36, p. 11683 - 11687[2] Angew. Chem., 2018, vol. 130, # 36, p. 11857 - 11861,5
[3] Organic Syntheses, 2011, vol. 88, p. 42 - 53
[4] Organic and Biomolecular Chemistry, 2017, vol. 15, # 6, p. 1355 - 1362

[ 61275-22-7 ] Synthesis Path-Downstream 1~37

1
[ 84851-00-3 ]
[ 61275-22-7 ]

Reference： [1]Organic Letters,2004,vol. 6,p. 3675 - 3678
[2]Journal of the American Chemical Society,1993,vol. 115,p. 4228 - 4245

2
[ 108-24-7 ]
[ 61275-22-7 ]
[ 19701-83-8 ]

Reference： [1]Journal of Molecular Structure,1994,vol. 317,p. 119 - 129

3
[ 630-19-3 ]
[ 61275-22-7 ]
[ 97443-83-9 ]

Reference： [1]Journal of Organic Chemistry,1994,vol. 59,p. 1789 - 1795
[2]Organic and Biomolecular Chemistry,2017,vol. 15,p. 1355 - 1362

4
[ 61275-22-7 ]
[ 72155-75-0 ]
[ 84851-01-4 ]

Reference： [1]Journal of Medicinal Chemistry,1983,vol. 26,p. 904 - 910

5
[ 61275-22-7 ]
N,N-Dimethyl-malonamic acid 2,5-dioxo-pyrrolidin-1-yl ester [ No CAS ]
N,N-Dimethyl-N'-((S)-1-methylcarbamoyl-ethyl)-malonamide [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1993,vol. 115,p. 4228 - 4245

6
Nps-N'-methyl-L-alanine amide [ No CAS ]
[ 61275-22-7 ]

Reference： [1]Journal of Molecular Structure,1994,vol. 317,p. 119 - 129

7
[ 4397-53-9 ]
[ 61275-22-7 ]
(S)-2-(4-Benzyloxybenzyl)amino-N-methylpropionamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1998,vol. 41,p. 579 - 590

8
[ 61275-22-7 ]
2-[2-tert-butoxycarbonylamino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid [ No CAS ]
{1-(4-hydroxy-2,6-dimethyl-benzyl)-2-[3-(1-methylcarbamoyl-ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 5010 - 5019

9
[ 61275-22-7 ]
[ 191406-82-3 ]
[ 191409-11-7 ]

Reference： [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2636 - 2660

10
[ 61275-22-7 ]
[ 172965-73-0 ]
C₆₈H₇₂N₁₀O₁₃ [ No CAS ]

Reference： [1]Chemical and pharmaceutical bulletin,2002,vol. 50,p. 771 - 780

11
[ 61275-22-7 ]
[ 312746-41-1 ]
[ 660391-70-8 ]

Reference： [1]Chemistry - A European Journal,2003,vol. 9,p. 5997 - 6006

12
[ 74481-57-5 ]
[ 61275-22-7 ]
[ 855259-08-4 ]

Reference： [1]Journal of the American Chemical Society,2005,vol. 127,p. 7359 - 7369
[2]Synlett,2005,p. 2011 - 2014

13
[ 30094-28-1 ]
[ 69610-41-9 ]
[ 61275-22-7 ]
[ 873302-79-5 ]
[ 873302-78-4 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 10753 - 10764

14
(S)-2-((Z)-2-Carboxy-propenyl)-pyrrolidine-1-carboxylic acid tert-butyl ester [ No CAS ]
[ 61275-22-7 ]
[ 873302-79-5 ]
[ 873302-78-4 ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 10753 - 10764

15
[ 75-97-8 ]
[ 61275-22-7 ]
(S)-N-Methyl-2-[1,2,2-trimethyl-prop-(E)-ylideneamino]-propionamide [ No CAS ]
[ 912757-68-7 ]

Reference： [1]Tetrahedron Asymmetry,2006,vol. 17,p. 1969 - 1974

16
[ 109209-65-6 ]
[ 61275-22-7 ]
2-[(3-benzyl-2,3-dihydro-benzofuran-5-ylmethyl)-amino]-N-methylpropanamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With sodium cyanoborohydride; In methanol; at 20℃; for 12h;Molecular sieve;	EXAMPLE 2 2-[(3-Benzyl-2,3-dihydro-benzofuran-5-ylmethyl)-amino]-N-methylpropanamide To a solution of (S)-N-methyl-alaninamide hydrochloride (0.50 g, 3.6 mmol) in methanol (10 ml), in the presence of molecular sieves (1.00 g), sodium cyanoborohydride (0.44 g, 6.9 mmol) and a solution of 3-benzyl-2,3-dihydro-l-benzofuran-5-carbaldehyde (0.75 g, 3.6 mmol) in methanol (10 ml) were added at room temperature. The reaction mixture was kept under stirring and an argon atmosphere for 12 h. Then, the solvent was evaporated under vacuum and the residue was purified by flash chromatography on silica gel (ethyl acetate) affording 0.58 g of title compound (50% yield). 1H-NMR (400 MHz, CDCl3); delta: 1.32 (d, 3H, J = 6.9 Hz); 2.83-2.91 (m, 4H); 3.05 (dd, J = 2.4. 6.5 Hz, 1H); 3.26 (q, 1H, J = 7.0 Hz); 3.62 (s, 2H); 3.73-3.76 (m, 1H); 4.32 (dd, 1H, J = 5.7, 8.9 Hz); 4.55 (t, 1H, J = 9.0 Hz); 6.76 (d, 1H, J = 8.1 Hz); 6.86 (bs, 1H), 7.07 (d, 1H, J = 8.1 Hz); 7.27-7.36 (m, 5H). 13C-NMR (400 MHz, CDCl3); delta: 19.72; 25.84; 41.04; 43.39; 52.29; 57.55; 109.42; 124.49; 126.51; 128.35; 128.53; 129.05; 130.68; 131.16; 139.06; 159.36; 175.37.

Reference： [1]Patent: EP1557166,2005,A1 .Location in patent: Page/Page column 9

17
[ 61275-22-7 ]
[ 138373-99-6 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran;	EXAMPLE XXI (S)-2-amino-1-methylamino-propane-dihydrochloride Prepared by refluxing (S)-alanine-methylamide-hydrochloride with lithium aluminium hydride in tetrahydrofuran and precipitating the product obtained after working up in the form of the dihydrochloride Rf value: 0.08 (silica gel, methylene chloride/methanol/conc. aqueous ammonia=90:10:1) Mass spectrum (ESI-): m/z=159,161, 163 [M+HCl+Cl]-

Reference： [1]Patent: US2002/198205,2002,A1

18
[ 56583-58-5 ]
[ 61275-22-7 ]
[ 143457-42-5 ]

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 9 Synthesis of N-{D,L-2-(hydroxyaminocarbonyl)methyl-4-methylpentanoyl}-L-3-(2'-naphthyl)alanyl-L-alanine Methylamide (Compound 11) STR13 Referring to Scheme 9, Compound (11a) was prepared from N-BOC-L-3-(2'-naphthyl)alanine and L-alanine methylamide hydrochloride, in 89% yield using the method previously described to prepare Compound (1i). TLC: Rf 0.58 (chloroform-isopropanol 9:1); 1 H NMR (d6 -DMSO) delta 1.21 (d, 3H), 1.25(s, 9H), 2.54(d, 3H), 2.91(m, 1H), 3.18(m, 1H), 4.28(m, 2H), 7.04(d, 1H), 7.46(m, 3H), 7.75(s, 1H), 7.83(m, 4H), 8.07(d, 1H); 13 C NMR (d6 -DMSO) delta 18.5, 25.5, 28.0, 37.5, 48.1, 55.7, 78.1, 125.4, 125.9, 127.3, 127.4, 127.5, 127.9, 131.8, 132.9, 135.9, 155.3, 171.1, 172.3. Compound (11b) was prepared from Compounds (11a) and (1d), in 86% yield using the method previously described to prepare Compound (A2). TLC: Rf 0.57 and 0.62 (chloroform-isopropanol 9:1); 1 H NMR (d6 -DMSO; mixture of diastereomers) delta 0.23 & 0.40(d, 3H), 0.70 & 0.79(d, 3H), 1.01(m, 2H), 1.18 & 1.26(d, 3H), 1.32(m, 2H), 2.22(m, 2H), 2.53(d, 3H), 2.92(m, 1H), 3.22(m, 1H), 3.38 & 3.39(s, 3H), 4.22(m, 1H), 4.63(m, 1H), 7.44(m, 4H), 7.73(s, 1H), 7.81(m, 4H), 8.22 & 8.46(d, 1H).

Reference： [1]Patent: US5594106,1997,A

19
[ 849919-57-9 ]
[ 61275-22-7 ]
(2R,1'S)-2-benzyl-benzyloxycarbonyl-2-[1'-(methylcarbanoyl)ethyl]carbanoylazetidine [ No CAS ]
[ 942203-08-9 ]

Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 1704 - 1715

20
[ 912335-92-3 ]
[ 61275-22-7 ]
[ 942203-07-8 ]

Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 1704 - 1715

21
[ 1013038-58-8 ]
[ 61275-22-7 ]
C₁₄H₂₅N₃O₃ [ No CAS ]
[ 1013038-70-4 ]

Reference： [1]Journal of Organic Chemistry,2008,vol. 73,p. 1704 - 1715

22
[ 1000416-24-9 ]
[ 61275-22-7 ]
CH₃NHCOC₅H₄FeC₅H₄CONHCHCH₃CONHCH₃ [ No CAS ]

Reference： [1]European Journal of Inorganic Chemistry,2007,p. 2014 - 2024

23
[ 61275-22-7 ]
[ 181058-08-2 ]
[ 1228316-05-9 ]

Reference： [1]Journal of Organic Chemistry,2010,vol. 75,p. 3878 - 3881

24
C₂₉H₃₀Cl₂N₂O₆S [ No CAS ]
[ 61275-22-7 ]
[ 1161500-70-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In tetrahydrofuran; at -20 - 20℃;	EXAMPLE 9; 3-({1-[bis(4-chlorophenyl)methyl]azetidin-3-yl}methanesulphonylamino)-N-((S)-1-methylcarbamoylethyl)benzamide (Compound No. 9); Pathway A; 0.113 cm3 of isobutyl chloroformate is added to a solution of 0.4 g of 3-({1-[bis(4-chlorophenyl)methyl]azetidin-3-yl}methanesulphonylamino)benzoic acid and 0.256 cm3 of triethylamine in 4 cm3 of tetrahydrofuran, stirred under an inert atmosphere at a temperature of between -10 and -20 C. A precipitate appears. The reaction medium is stirred at a temperature of less than 0 C. for 1 hour, before adding 0.143 g of L-alanine methylamide hydrochloride with 2 cm3 of tetrahydrofuran while at the same time maintaining the temperature of the reaction medium between -10 and -20 C. The white suspension obtained is stirred at a temperature in the region of 20 C. for 18 hours. The reaction medium is again cooled and maintained at a temperature of between -10 C. and -20 C., before adding: 22 mul of triethylamine, 20.6 mul of isobutyl chloroformate and 22 mg of L-alanine methylamide hydrochloride in 2 cm3 of tetrahydrofuran. After stirring for 24 hours at a temperature in the region of 20 C., the reaction medium is filtered through sintered glass and rinsed with dichloromethane. The filtrate is concentrated to dryness under reduced pressure, to give 0.684 g of a white foam which is purified by flash chromatography on a Merck 70 g silica cartridge (particle size: 15-40 mum; eluent: 98/2 ethyl acetate/methanol). After concentration of the fractions under reduced pressure, a white residue is obtained which is recrystallized from an absolute ethanol/water mixture. The solid obtained is filtered through sintered glass and dried under vacuum at a temperature in the region of 40 C. 0.128 g of 3-({1-[bis(4-chlorophenyl)methyl]azetidin-3-yl}methanesulphonylamino)-N-((S)-1-methylcarbamoylethyl)benzamide is thus obtained in the form of a white solid.Mp.: 171-173 C.1H NMR spectrum (400 MHz; (delta in ppm); (DMSO-d6); referenced at 2.50 ppm): 1.32 (d, J=7.0 Hz, 3H); 2.59 (d, J=4.9 Hz, 3H); 2.71 (t, J=7.6 Hz, 2H); 2.97 (s, 3H); 3.33 (t, J=7.6 Hz partially masked, 2H); 4.38 (s, 1H); 4.44 (m, 1H); 4.74 (m, 1H); 7.31 (d, J=8.5 Hz, 4H); 7.35 (d, J=8.5 Hz, 4H); 7.44-7.52 (m, 2H); 7.80 (s, 1H); 7.83-7.91 (m, 2H); 8.59 (d, J=7.8 Hz, 1H)Mass spectrum: ES m/z=589 (MH+, base peak)Elemental Analysis:Calculated: C, 57.05%; H, 5.13%; N, 9.50%; S, 5.44%.Measured: C, 55.49%; H, 5.50%; N, 9.14%; S, 5.10%; H2O=2.57%.Optical rotation: alphaD=+25.4+/-0.7 (c=0.427, DMSO)

Reference： [1]Patent: US2011/9377,2011,A1 .Location in patent: Page/Page column 14

25
[ 1115-59-9 ]
[ 61275-22-7 ]

Yield	Reaction Conditions	Operation in experiment
2.2 g		l-Alanine ethyl ester hydrochloride (8.1 g, 52.4 mmol) was stirred in an ethanolic methylamine solution (36 mL, 289 mmol) for 97 h then evaporated. The residue was taken up in potassium carbonate (4 M, 30 mL) and sodium bicarbonate (saturated, 20 mL) then extracted with chloroform (5×25 mL), which was dried over sodium carbonate and evaporated to yield crude l-Alanine N-methylamide, a red oil (3.62 g, 35.5 mmol, 68%). A solution of the free amine (1.9 g, 18.5 mmol) in diethyl ether (200 mL) was treated with hydrogen chloride gas for 10 min before the product was removed by filtration and washed with diethyl ether to yield the hydrochloride salt, a clear crystalline solid (2.2 g, 16.0 mmol, 86%). This was further purified by recrystallisation from ethanol and hexane; mp 213-215 C; [alpha]D25 19.6 (c 0.1, CH3OH); numax (NaCl disk)/cm-1 3408, 1674, 1514, 1417, 1275, 1169; deltaH (400 MHz, D2O) 3.85 (1H, q, J 7.1, CH), 2.60 (3H, s, NCH3), 1.32 (3H, d, J 7.1, CCH3); deltaC (100 MHz, D2O) 174.1 (C), 51.2 (CH), 28.5 (CH3), 19.2 (CH3).

Reference： [1]Tetrahedron,2011,vol. 67,p. 4263 - 4267

26
[ 61275-22-7 ]
[ 33194-35-3 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In ethanol; at 60℃; for 0.0166667h;	l-Alanine N-methylamide hydrochloride (0.58 g, 4.17 mmol) and sodium carbonate (0.56 g, 5.30 mmol) were stirred in ethanol (40 mL) at 60 C for 1 min, then cooled to room temperature, filtered and evaporated to yield the desired product; [alpha]D34 +2.0 (c 0.1, CH2Cl2); numax (NaCl disk)/cm-1 3364, 1646, 1575, 1456, 1413, 1375, 1318, 1272, 1160; deltaH (500 MHz, CDCl3) 7.29 (1H, br s, NH), 3.34 (1H, q, J 7.0, CH), 2.66 (3H, d, J 5.0, NCH3), 1.39 (2H, br s, NH2), 1.17 (3H, d, J 7.0, CHCH3); deltaC (125 MHz, CDCl3) 176.5 (C), 50.7 (CH), 25.7 (CH3), 21.6 (CH3); m/z (EI+): 102.1 (M+); HRMS (EI+): found M+, 102.0788. C4H10N2O1 requires, 102.0793.

Reference： [1]Tetrahedron,2011,vol. 67,p. 4263 - 4267

27
C₂₀H₂₈N₂O₅ [ No CAS ]
[ 61275-22-7 ]
[ 1315455-75-4 ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6592 - 6603

28
[ 75-44-5 ]
[ 61275-22-7 ]
[ 1352564-06-7 ]

Reference： [1]Synthesis,2011,p. 3247 - 3254

29
[ 1344708-41-3 ]
[ 61275-22-7 ]
[ 1344706-36-0 ]

Yield	Reaction Conditions	Operation in experiment
40.2%	With 4-methyl-morpholine; HATU; In N,N-dimethyl-formamide;	(R/5)-2-Hydroxy-2-(4-(5-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)- l,2,4-oxadiazol-3-yl)phenyl)acetic acid (Int-V, 20 mg, 0.046 mmol) was dissolved in DMF (1 mL) prior to the addition of 4-methylmorpholine (0.031 mL, 0.278 mmol), (S)-2-amino-N-methylpropanamide-HCl (6.43 mg, 0.046 mmol), and HATU (31.7 mg, 0.083 mmol). The reaction mixture was stirred overnight and was then purified via preparative LCMS with the following conditions: Column: Waters XBridge CI 8, 19 x 250 mm, 5-muiotaeta particles; Guard Column: Waters XBridge C18, 19 x 10 mm, 5- muiotaeta particles; Mobile Phase A: 5:95 methanol: water with 10-mM ammonium acetate; Mobile Phase B: 95:5 methanohwater with 10-mM ammonium acetate; Gradient: 50- 100% B over 25 minutes, then a 5-minute hold at 100% B; Flow rate = 20 mL/min. Fractions containing the desired product were combined and dried via centrifugal evaporation to give (R/S)-2-(2-hydroxy-2-(4-(5-(3-phenyl-4- (trifluoromethyl)isoxazol-5-yl)-l,2,4-oxadiazol-3-yl)phenyl)acetamido)-N- methyl(S)propanamide (9.6 mg, 0.019 mmol, 40.2 % yield): LCMS = 516.1 [M+H]+; XH NMR (Mixture of Diastereomers, 400 MHz, methanol^) delta ppm 8.1 1-8.25 (4 H, m), 7.50-7.78 (14 H, m), 5.16 (2 H, d, J=3.08 Hz), 4.37 (2 H, qd, J=7.08, 1.43 Hz), 2.75 (3 H, s), 2.72 (3 H, s), 1.39 (3 H, d, J=7.26 Hz), 1.35 (3 H, d, J=7.04 Hz);Analytical LCMS: column: Mac-mod Halo CI 8, 4.6 x 50 mm, 2.7-muiotaeta particles; Mobile Phase A: 5:95 acetonitrile:water with 10 mM ammonium acetate; Mobile Phase B: 90: 10 acetonitrile:water with 10 mM ammonium acetate; Temperature: 45 C; Gradient: 0-100% B over 4 minutes, flow rate = 4 mL/min, product retention = 2.3 min +2.4 min (mixture of diastereomers).

Reference： [1]Patent: WO2011/133734,2011,A1 .Location in patent: Page/Page column 99-100

30
[ 1403762-41-3 ]
[ 61275-22-7 ]
[ 1403762-46-8 ]

Reference： [1]Journal of Organic Chemistry,2012,vol. 77,p. 9833 - 9839

31
[ 1271-70-1 ]
[ 61275-22-7 ]
C₁₇H₂₀FeN₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
57%		General procedure: 1?-Acetylferrocene-1-carboxylic acid (150 mg, 0.526 mmol) was activated using EDC/HOBt as described in the previous paragraph. The solution was cooled to 0 C and AA-NHMe (obtained from AA-NHMe·HCl by treatment with NEt3 in CH2Cl2, pH ?8) was added. After stirring for 1 h at room temperature the reaction mixture was washed with saturated aqueous NaHCO3, 10% aqueous solution of citric acid and water. The organic layer was dried over Na2SO4 and evaporated in vacuo. The products were purified by TLC using (CH2Cl2/EtOAc=10:1) as eluent.

Reference： [1]Tetrahedron,2014,vol. 70,p. 2330 - 2342

32
[ 2491-20-5 ]
[ 74-89-5 ]
[ 61275-22-7 ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 11683 - 11687
Angew. Chem.,2018,vol. 130,p. 11857 - 11861,5
[2]Organic Syntheses,2011,vol. 88,p. 42 - 53
[3]Organic and Biomolecular Chemistry,2017,vol. 15,p. 1355 - 1362

33
[ 630-19-3 ]
[ 61275-22-7 ]
(S,E)-2-(2,2-dimethylpropylidenamino)-N-methylpropanamide [ No CAS ]

Reference： [1]Organic Syntheses,2011,vol. 88,p. 42 - 53

34
[ 76203-93-5 ]
[ 61275-22-7 ]
C₁₄H₂₂N₃O₅P [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃;	General procedure: To a cooled solution of compound 4 (1 equiv.), any of compounds IB1-3, IB5-7 or IB31-38 (1.2-1.5 equiv.), and PyBop (1.2 equiv.) in anhydrous DCM was added diisopropylethylamine (4 equiv.) gradually. The reaction mixture was stirred at r.t. for 6 h to overnight. The reaction mixture was then diluted with DCM up to 25 mL; extracted with 5% citric acid (2 12 mL), saturated sodium bicarbonate (2 x 12 mL), and brine (2 x 10 mL); and dried over anhydrous sodium sulfate. The solvent was then evaporated under reduced pressure and the residue was purified by semi-preparative HPLC to give the intermediate that corresponds to the starting material among IC1-3, IC5-7 or IC31-38. This intermediate was then hydrolyzed in the following manner: 0.2 mmol of this intermediate was vigorously shaken at room temperature with 1-2 mL 0.4 M LiOH aqueous solution until all the solid dissolves (acetonitrile was used as a co-solvent whenever needed). The solution was then stirred for 2-24 h and concentrated under vacuum. The final compound was then separated as a pure lithium or di-lithium salt using semi-preparative reverse phase HPLC.

Reference： [1]European Journal of Medicinal Chemistry,2015,vol. 90,p. 897 - 915

35
(S)-3-[(R)-4-(methoxymethoxy)-1-(4-methylphenylsulfonamido)butyl]diphenylsilyl}-2-methylpropanoic acid [ No CAS ]
[ 61275-22-7 ]
(S)-3-[(R)-4-(methoxymethoxy)-1-(4-methylphenylsulfonamido)butyl]diphenylsilyl}-2-methyl-N-[(S)-1-(methyl-amino)-1-oxopropan-2-yl]propanamide [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2018,vol. 83,p. 5398 - 5409

36
[ 6140-64-3 ]
[ 61275-22-7 ]
(S)-N-methyl-2-(((1-methylcyclohexyl)methylene)amino)propanamide [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 11683 - 11687
Angew. Chem.,2018,vol. 130,p. 11857 - 11861,5

37
[ 2094-74-8 ]
[ 61275-22-7 ]
(2S)-2-(adamantan-1-ylmethylene)amino-N-methylpropanamide [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 11683 - 11687
Angew. Chem.,2018,vol. 130,p. 11857 - 11861,5

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P402	Store in a dry place.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 61275-22-7 ] {[proInfo.proName]}

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[ 61275-22-7 ] Synthesis Path-Upstream 1~3

[ 61275-22-7 ] Synthesis Path-Downstream 1~37

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Amino Acid Derivatives

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