[ CAS No. 66605-58-1 ] {[proInfo.proName]}

Name: 66605-58-1|(S)-tert-Butyl (1-(4-(benzyloxy)phenyl)-3-hydroxypropan-2-yl)carbamate|97%
Brand: Ambeed
SKU: A248418
Price: 8.0 USD
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2D 3D

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Quality Control of [ 66605-58-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66605-58-1 ]

SDS Specification

Alternatived Products of [ 66605-58-1 ]

Product Details of [ 66605-58-1 ]

CAS No. :	66605-58-1	MDL No. :	MFCD00235956
Formula :	C₂₁H₂₇NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOMAWYQEBPYJJU-SFHVURJKSA-N
M.W :	357.44	Pubchem ID :	7019534
Synonyms :

Calculated chemistry of [ 66605-58-1 ]

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.71
TPSA :	67.79 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0292 mg/ml ; 0.0000817 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.0051 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000201 mg/ml ; 0.000000564 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.28

Safety of [ 66605-58-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 66605-58-1 ]

* 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.

Downstream synthetic route of [ 66605-58-1 ]

[ 66605-58-1 ] Synthesis Path-Downstream 1~88

1
[ 27513-44-6 ]
[ 66605-58-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	With lithium borohydride; In tetrahydrofuran; at 20 - 50℃; for 2.33333h;Cooling with ice;	To the ice-cooled solution of ester 10d (5.86?g, 15.20?mmol) in dry THF (80?mL), LiBH4 (1.70?g, 76.47?mmol) was added in several portions. Reaction was stirred at rt for 20?min and then slowly heated to 50?C for 2?h. After cooling to rt, the solvent was evaporated and residue was diluted with saturated solution of ammonium chloride (60?mL) and extracted with ethyl acetate (50?mL?+?3?*?30?mL). The organic layers were combined, washed with brine, dried over MgSO4 and evaporated. It was obtained 5.22?g (96%) of tert-butyl (1S)-2-hydroxy-1-[4-(benzyloxy)benzyl]ethylcarbamate 10e as white crystals, mp 105.1-108.5?C, [alpha]D25?=?-23.3 (c 0.403, MeOH) [ref. 30 mp 108?C, [alpha]D20?=?-17 (c 1.0, MeOH)]. 1H NMR (300?MHz, CDCl3): delta?=?1.41 (s, 9H, (CH3)3), 2.70-2.80 (m, 2H, CH2Ar), 3.48-3.70 (m, 2H, CH2OH), 3.74-3.88 (m, 1H, CHN), 4.76 (d, J?=?7.9?Hz, 1H, NH), 5.04 (s, 2H, OCH2Ph), 6.91 (d, J?=?8.8?Hz, 2H, ArH), 7.12 (d, J?=?8.5?Hz, 2H, ArH), 7.29-7.46 (m, 5H, Ph) ppm. 13C NMR (75?MHz, CDCl3): delta?=?28.6, 36.8, 54.1, 64.6, 70.3, 80.0, 115.2, 127.7, 128.2, 128.8, 130.5, 130.6, 137.3, 155.0, 157.8?ppm.

Reference： [1]Tetrahedron Asymmetry,2017,vol. 28,p. 1780 - 1791
[2]Journal of the American Chemical Society,2007,vol. 129,p. 12857 - 12869
[3]Tetrahedron,2005,vol. 61,p. 10748 - 10756
[4]Chemical and Pharmaceutical Bulletin,1982,vol. 30,p. 1921 - 1924
[5]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171
[6]Bulletin of the Polish Academy of Sciences: Chemistry,1994,vol. 42,p. 117 - 130
[7]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 2212 - 2225
[8]Journal of the American Chemical Society,2015,vol. 137,p. 1593 - 1600

2
[ 108-24-7 ]
[ 66605-58-1 ]
[ 140174-89-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

3
[ 66605-58-1 ]
[ 82689-15-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2008,vol. 16,p. 2212 - 2225
[2]Chemical and Pharmaceutical Bulletin,1982,vol. 30,p. 1921 - 1924
[3]Bulletin of the Polish Academy of Sciences: Chemistry,1994,vol. 42,p. 117 - 130
[4]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490
[5]Organic Letters,2009,vol. 11,p. 5567 - 5569

4
[ 1026977-99-0 ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron Letters,1991,vol. 32,p. 923 - 926

5
C₂₄H₂₉NO₇ [ No CAS ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098
[2]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[3]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

6
[ 66605-58-1 ]
[ 124-63-0 ]
[ 109687-67-4 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

7
[ 153815-62-4 ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 569 - 572

8
[ 66605-58-1 ]
[ 507-09-5 ]
[ 137719-73-4 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 764 - 766

9
[ 66605-58-1 ]
[ 172695-19-1 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 12337 - 12350
[2]Organic and Biomolecular Chemistry,2018,vol. 16,p. 4874 - 4880

10
[ 66605-58-1 ]
[ 85803-44-7 ]

Yield	Reaction Conditions	Operation in experiment
90%	With potassium hydroxide; In 2-methoxy-ethanol; for 10h;Reflux;	The reaction mixture of carbamate 10e (2.03?g, 5.69?mmol), KOH (5.00?g) and 2-methoxyethanol (100?mL) was heated to reflux for 10?h and then evaporated. The residue was diluted with water (50?mL) and extracted with dichloromethane (50?mL?+?3?*?20?mL). The organic layers were combined, washed with brine and dried over MgSO4. After evaporation of solvent and crystallization (hexane/dichloromethane), 1.32?g (90%) of 5e was obtained as white crystals, mp 106.6-110.3?C, [alpha]D25?=?-23.7 (c 0.342, MeOH) [ref. 31 mp 96-97?C, [alpha]D25?=?-12 (c 0.04, MeOH)]. 1H NMR (300?MHz, CDCl3): delta?=?1.73 (br s, 3H, OH+NH2), 2.47 (dd, J?=?13.5, 8.5?Hz, 1H, CH2Ar), 2.75 (dd, J?=?13.5, 5.0?Hz, 1H, CH2Ar), 3.00-3.14 (m, 1H, CHN), 3.36 (dd, J?=?10.5, 7.3?Hz, 1H, CH2OH), 3.63 (dd, J?=?10.5, 4.1?Hz, 1H, CH2OH), 5.03 (s, 1H, OCH2Ph), 6.92 (d, J?=?8.5?Hz, 2H, ArH), 7.10 (d, J?=?8.5?Hz, 2H, ArH), 7.29-7.47 (m, 5H, Ph) ppm. 13C NMR (75?MHz, CDCl3): delta?=?40.3, 54.5, 66.6, 70.3, 115.2, 127.7, 128.2, 128.8, 130.4, 131.1, 137.3, 157.7?ppm.
14.4 mg	With trifluoroacetic acid; In dichloromethane; at 25℃; for 1h;Inert atmosphere;	To the solution of the resulting protected amine (86 mg, 2.4 x 10-2 mg, 1.0 equiv) in CH2Cl2 (3.0 mL) there was added TFA(1.0 mL) and the reaction mixture was stirred for 1 h at ambient temperature. After concentration of the solvents under reduced pressure the product was purified by column chromatography on silica gel (2.5% MeOH/CH2Cl2) to furnish 53 mg of the amino alcohol in 85% yield as a white amorphous solid. Rf = 0.59 in 2.5% MeOH/CH2Cl2. 1H NMR (250 MHz, CD3OD) delta 7.43-7.21 (m, 5H), 7.16 (d,J = 8.5 Hz, 2H), 6.94 (d, J = 8.6 Hz, 2H), 5.01 (s, 2H), 4.94 (s, 4H),3.67 (dd, J = 11.6 Hz, J = 3.5 Hz, 1H), 3.50 (dd, J = 11.6 Hz,J = 6.3 Hz, 1H), 3.37 (ddd, J = 13.5 Hz, J = 7.0 Hz, J = 3.6 Hz, 1H),3.32-3.27 (m, 1H), 2.86 (d, J = 7.3 Hz, 2H); 13C NMR (250 MHz, CD3-OD) delta 159.36, 138.58, 131.36, 129.45, 129.22, 128.83, 128.48,116.31, 70.88, 61.33, 55.87, 35.50

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 12857 - 12869
[2]Chemical Communications,1997,p. 785 - 786
[3]Tetrahedron Asymmetry,2017,vol. 28,p. 1780 - 1791
[4]Canadian Journal of Chemistry,2011,vol. 89,p. 88 - 91
[5]Tetrahedron,2005,vol. 61,p. 10748 - 10756
[6]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36
[7]Journal of Chemical Research,2012,vol. 36,p. 276 - 277
[8]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341

11
C₂₅H₃₁NO₇ [ No CAS ]
[ 66605-58-1 ]

Reference： [1]Chemical Communications,1997,p. 785 - 786

12
[ 66605-58-1 ]
[ 170438-03-6 ]

Yield	Reaction Conditions	Operation in experiment
91%	With sodium hydride; In tetrahydrofuran; at 20℃; for 24.33h;Inert atmosphere;	7.0 g (20.0 mmol) 10b dissolved in 50 ml freshly distilled THF was added drop-wise at room temperature to a suspension of 1.44 g (60.0 mmol) NaH under N2 atmosphere over 20 minutes. The reaction was stirred for 24 h, after which it was cooled to 0C, and carefully quenched with 100 ml saturated aqueous NH4Cl (Caution: H2 evolution). The resulting mixture was extracted with 60 ml portions (3x) of EtOAc. The organic layer was washed with 100 ml portions (3x) each of 1N HCl, saturated aqueous NaHCO3, and saturated brine. The organic phase was dried with MgSO4 and the solvent was removed in vacuo. 5.15 g (91% yield) of the title compound was obtained as a white, crystalline solid.

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2031 - 2033
[2]Tetrahedron Asymmetry,2003,vol. 14,p. 2619 - 2623
[3]Chemical Communications,1997,p. 785 - 786
[4]Journal of the American Chemical Society,2015,vol. 137,p. 1593 - 1600

13
[ 92515-43-0 ]
[ 66605-58-1 ]

Yield	Reaction Conditions	Operation in experiment
91%	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 1.75h;Inert atmosphere;	32.0 g (0.069 mol) of 4b dissolved in 200 ml dry THF was added drop-wise over 45 min to a suspension of 2.39 g (0.063 mol) LiAlH4 in 100 ml THF at 0C under a N2 atmosphere. After the addition was completed, the reaction was allowed to heat to room temperature, after which it was stirred for an additional hour. The reaction was quenched by careful addition of 300 ml 10% NaOH. The mixture was filtered through Celite and extracted with (3x) 90 ml EtOAc. The organic layer was washed with 150 ml each of 5% HCl, saturated NaHCO3, and saturated brine. Drying with MgSO4 and in vacuo removal of the solvent afforded 22.3 g (91%) of the title compound as a white powder.

Reference： [1]Tetrahedron Letters,2017,vol. 58,p. 2031 - 2033
[2]Tetrahedron Asymmetry,2003,vol. 14,p. 2619 - 2623

14
[ 66605-58-1 ]
[ 72922-83-9 ]
(S)-1-Benzenesulfonyl-pyrrolidine-2-carboxylic acid (S)-3-(4-benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propyl ester [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756

15
[ 2130-96-3 ]
[ 66605-58-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	With diborane; at -10 - 25℃; for 6h;Inert atmosphere;	General procedure: Di-Cbz-lysine 44 (100 mg, 2.4 101 mmoles, 1.0 equiv) ismixed with a cold solution of BH3 (1 M in THF, 4 mL, 4.0 mmoles, 16.6 equiv), the reaction mixture is cooled to 10 C and stirredfor 6 h while slowly warming up to ambient temperature. After consumption of the starting acid, the reducing reagent is quenched with 0.5 mL of methanol and concentrated to dryness under reduced pressure. Purification by column chromatography on silica gel (5% MeOH/CH2Cl2) furnished 89 mg of the corresponding alcohol as a white amorphous solid (93%).

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341
[2]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490
[3]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36
[4]Chemical Communications,1997,p. 785 - 786
[5]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171
[6]Chemical and Pharmaceutical Bulletin,1982,vol. 30,p. 1921 - 1924
[7]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[8]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098
[9]Tetrahedron Letters,1991,vol. 32,p. 923 - 926
[10]Organic and Biomolecular Chemistry,2018,vol. 16,p. 4874 - 4880

16
[ 108-24-7 ]
[ 66605-58-1 ]
[ 931527-16-1 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

17
[ 66605-58-1 ]
[ 107-30-2 ]
(2S)-N-(tert-butoxycarbonyl)-1-methoxymethoxy-3-(4-benzyloxyphenyl)-2-propylamine [ No CAS ]

Reference： [1]Heterocycles,2007,vol. 72,p. 497 - 516

18
[ 66605-58-1 ]
[ 931527-23-0 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

19
[ 66605-58-1 ]
[ 931527-31-0 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

20
[ 66605-58-1 ]
[ 931527-39-8 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

21
[ 66605-58-1 ]
[ 931527-46-7 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

22
[ 66605-58-1 ]
C₁₀H₁₁NO₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

23
[ 66605-58-1 ]
C₁₄H₁₅NO₆ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

24
[ 66605-58-1 ]
[ 931527-55-8 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

25
[ 66605-58-1 ]
C₁₅H₁₉NO₆ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

26
[ 66605-58-1 ]
[ 931527-64-9 ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526
[2]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

27
[ 66605-58-1 ]
C₂₁H₂₅NO₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526
[2]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

28
[ 66605-58-1 ]
C₁₆H₁₇NO₂ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526
[2]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

29
[ 66605-58-1 ]
C₂₆H₂₄F₃NO₄ [ No CAS ]

Reference： [1]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526
[2]Tetrahedron Letters,2007,vol. 48,p. 1523 - 1526

30
[ 66605-58-1 ]
(S)-1-(4-Benzyloxy-benzyl)-2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethylamine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490

31
[ 66605-58-1 ]
[1-(4-benzyloxy-benzyl)-2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490

32
[ 66605-58-1 ]
N-{(S)-3-Cyclohexyl-1-[(S)-2-(5-fluoro-2,3-dihydro-indol-1-yl)-1-(4-hydroxy-benzyl)-ethylcarbamoyl]-propyl}-3-methoxy-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490

33
[ 66605-58-1 ]
[ 879219-35-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2006,vol. 16,p. 1486 - 1490

34
[ 1080-06-4 ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756

35
[ 4326-36-7 ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756
[2]Tetrahedron Asymmetry,2017,vol. 28,p. 1780 - 1791

36
[ 60-18-4 ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756
[2]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36
[3]Tetrahedron Letters,2017,vol. 58,p. 2031 - 2033
[4]Tetrahedron Asymmetry,2017,vol. 28,p. 1780 - 1791

37
[ 66605-58-1 ]
5-methoxycarbonyl-2-(4-(S)-p-benzyloxybenzyl-4,5-dihydro-oxazol-2-yl)-pyridine [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756

38
[ 66605-58-1 ]
[ 870450-03-6 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756

39
[ 66605-58-1 ]
[ 870450-04-7 ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 10748 - 10756

40
[ 100-39-0 ]
XOOC-CH₂-COOX [ No CAS ]
[ 66605-58-1 ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 2619 - 2623
[2]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

41
[ 24424-99-5 ]
[ 66605-58-1 ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36
[2]Tetrahedron Letters,2017,vol. 58,p. 2031 - 2033
[3]Tetrahedron Asymmetry,2017,vol. 28,p. 1780 - 1791

42
[ 16652-64-5 ]
[ 66605-58-1 ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

43
[ 66605-58-1 ]
[ 468732-54-9 ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

44
[ 66605-58-1 ]
2,2'-methylenebis(4S)-4-(4-benzyloxy)benzyl-4,5-dihydro-1,3-oxazole [ No CAS ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36
[2]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

45
[ 66605-58-1 ]
N,N'-bis-[2-(4-benzyloxy-phenyl)-1-hydroxymethyl-ethyl]-malonamide [ No CAS ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

46
[ 66605-58-1 ]
[ 600738-30-5 ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

47
[ 66605-58-1 ]
[ 600738-28-1 ]

Reference： [1]Croatica Chemica Acta,2003,vol. 76,p. 23 - 36

48
[ 66605-58-1 ]
[ 191105-59-6 ]

Reference： [1]Chemical Communications,1997,p. 785 - 786

49
[ 66605-58-1 ]
[ 191105-60-9 ]

Reference： [1]Chemical Communications,1997,p. 785 - 786

50
[ 66605-58-1 ]
[ 172695-26-0 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 12337 - 12350

51
[ 66605-58-1 ]
methyl (S)-3-amino-4-(4'-benzyloxyphenyl)-butanoate hydrochloride [ No CAS ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 12337 - 12350

52
[ 66605-58-1 ]
[ 4397-53-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

53
[ 66605-58-1 ]
[ 129413-13-4 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

54
[ 66605-58-1 ]
[ 75347-13-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

55
[ 66605-58-1 ]
[ 129413-14-5 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

56
[ 66605-58-1 ]
[ 129413-12-3 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

57
[ 66605-58-1 ]
[ 140174-92-1 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

58
[ 66605-58-1 ]
[ 140174-91-0 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

59
[ 66605-58-1 ]
[ 140174-90-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1991,vol. 39,p. 3170 - 3171

60
[ 66605-58-1 ]
[ 109687-71-0 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

61
[ 66605-58-1 ]
[ 108385-54-2 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

62
[ 66605-58-1 ]
[ 108385-60-0 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

63
[ 66605-58-1 ]
[ 109687-73-2 ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

64
[ 66605-58-1 ]
[(1S,4S)-2-Benzenesulfonyl-1-(4-benzyloxy-benzyl)-3-hydroxy-4-methyl-5-(tetrahydro-pyran-2-yloxy)-pentyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1987,vol. 52,p. 3759 - 3766
[2]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

65
[ 66605-58-1 ]
[ 137719-77-8 ]

Reference： [1]Journal of Organic Chemistry,1992,vol. 57,p. 764 - 766

66
[ 66605-58-1 ]
[(E)-(S)-1-(4-Benzyloxy-benzyl)-5-hydroxy-4-methyl-pent-2-enyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

67
[ 66605-58-1 ]
[(E)-(1S,4R)-1-(4-Benzyloxy-benzyl)-5-hydroxy-4-methyl-pent-2-enyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

68
[ 66605-58-1 ]
[ 108385-60-0 ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

69
[ 66605-58-1 ]
[ 109687-73-2 ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

70
[ 66605-58-1 ]
[(S)-2-Benzenesulfonyl-1-(4-benzyloxy-benzyl)-3-hydroxy-4-methyl-5-(tetrahydro-pyran-2-yloxy)-pentyl]-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 2095 - 2098

71
[ 66605-58-1 ]
[ 7143-01-3 ]
[ 109687-67-4 ]

Yield	Reaction Conditions	Operation in experiment
96%	With triethylamine; In dichloromethane; at 0 - 20℃; for 3h;	To a cooled (0 C.) solution of [2-(4-benzyloxy-phenyl)-1-S-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester (102.3 g, 286.2 mmol), triethylamine (126 mL, 90.4 mmol) in methylene chloride (2000 mL) is added methanesulfonic anhydride (55.4 g, 31.8 mmol) in three portions over one hour. After the addition is complete, the resulting solution is stirred at 0 C. for thirty minutes and then allowed to warm to room temperature over ninety minutes. The solution is again cooled to 0 C. and quenched with ice-cold 1N aqueous hydrochloric acid (1996 mL) and then stirred vigorously at 0 C. for fifteen minutes. The aqueous layer is removed and extracted with methylene chloride (500 mL). The combined organics are washed with brine (500 mL), dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure to provide a thick slurry which is diluted with hexanes (300 mL). The resulting solid that forms is collected by filtration, washed with hexanes (50 mL) and dried to constant weight in vacuo to afford 119.6 g (96% yield) of the desired compound which is used without further purification.

Reference： [1]Patent: US2003/236230,2003,A1 .Location in patent: Page 29; 32

Yield	Reaction Conditions	Operation in experiment
		To a stirred solution of Compound 47 (2.7 gr, 5.9 mmol) in anhydrous THF (15 mL) at room temperature under N2 was add LiBH4 (0.07 gr, 3.2 mmol). After two hours the reaction mixture was poured onto 1N HCl (5 mL) and then taken up in EA (50 mL). The organic layer was washed with 1N HCl (35 mL), saturated NaHCO3 (35 mL) and saturated NaCl (1*5 mL). The organic layer was dried (MgSO4) and concentrated to give a crude white solid. Purification by flash chromatography (EA:H;4) afforded the Compound 48 as a white solid (2.0 gr, 97 percent). 1 H NMR (500 MHz, CDCl 3) delta1.42 (s, 9H), 2.78 (d, 2H, J=6.8 Hz), 2.84 (br s, 1H), 3.53-3.62 (m, 1H), 3.63-3.65 (m, 1 H), 3.82 (bs, 1H), 4.86 (br s, 1H), 5.03 (s, 2H), 6.9 (AB, 4H, J=8.5, 53.9 Hz), 7.29-7.43 (m, 5H) ppm; 13 C NMR (125 MHz, CDCl3) delta28.3, 36.3, 54.5, 64.8, 79.6, 114.8, 127.4, 127.9, 128.5, 128.5, 130.3, 136.9, 157.8 ppm.
		a: N-Boc-(p-benzyloxyphenylalaninol) Analogously to Example 21 B) 1)b), 37.1 g (100 mmol) of Boc-(L)-(p-BzlOPhe)-OH (Bachem; Bubendorf/Switzerland) in 116 ml of THF are activated at from -5 C. to -10 C. with 15.33 ml (110 mmol) of triethylamine and 14.36 ml (110 mmol) of chloroformic acid isobutyl ester in 70 ml of THF. The filtered reaction mixture is introduced dropwise into 7.57 g (200 mmol) of sodium borohydride, treatment with water and digestion in hexane yield the title compound: TLC Rf (A)=0.50; FAB-MS (M+H)+ =358.

73
Cs₂ CO₃ [ No CAS ]
[ 3978-80-1 ]
[ 100-39-0 ]
O-benzyl-L-tyrosine-N-Boc-benzyl ester [ No CAS ]
[ 66605-58-1 ]

Yield	Reaction Conditions	Operation in experiment
	With tetra-(n-butyl)ammonium iodide; In N,N-dimethyl-formamide;	(A) (2S)-3-[4-(Benzyloxy)phenyl]-2-amino-N-Boc-propanol (Compound 48) To a stirred solution of N-Boc-L-tyrosine (Compound 46; 4.0 gr, 14.2 mmol) in DMF (20 mL) at room temperature was added benzyl bromide (3.7 mL, 30.6 mmol), Cs2 CO3 (13.9 gr, 42.6 mmol) and TBAI (25 mg, 0.07 mmol). Stirring was continued for 24 hours after which the reaction was taken up in EA (100 mL). The organic layer was washed with 1N HCl (320 mL), saturated NaHCO3 (320 mL) and saturated NaCl (1*20 mL). The organic layer was dried (MgSO4) and concentrated to give a crude yellow solid. Purification by flash chromatography (EA:H;1:4) afforded O-benzyl-L-tyrosine-N-Boc-benzyl ester (Compound 47) as a white solid (3.0 gr, 46 percent). 1 H NMR (500 MHz, CDCl3) delta1.42 (s, 9 H), 3.0 (d, 2H, J=3.1 Hz), 4.58 (q, 1H, J=5.8 Hz), 4.97 (q, 1H, J=8.3 Hz), 5.0 (s, 2H), 5.15 (q, 2H, J=12.3 Hz), 6.9 (AB, 4H, J=8.4, 53.5 Hz), 7.29-7.43 (m, 5H) ppm; 13 C NMR (125 MHz, CDCl3) delta28.3, 37.3, 54.5, 67.0, 69.9, 79.9, 114.8, 127.4, 127.9, 128.4, 128.5, 130.3, 135.0, 136.9, 155.1, 157.8, 171.7 ppm.

Reference： [1]Patent: US5455271,1995,A

74
[ 66605-58-1 ]
[ 121-44-8 ]
[ 98-59-9 ]
(2S)-O-Tosyl-3-[4-(benzyloxy)phenyl]-2-amino-N-Boc-propanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In dichloromethane;	(B) (2S)-O-Tosyl-3-[4-(benzyloxy)phenyl]-2-amino-N-Boc-propanol (Compound 49) To a stirred solution of Compound 48 (2.0 gr, 5.6 mmol) in anhydrous CH2 Cl2 (10 mL) at zero degrees C. under N2 was added Et3 N (1.2 mL, 8.4 mmol), DMAP (cat.) and tosyl chloride (1.4 gr, 7.3 mmol). After 5 hours, the reaction mixture was washed with 1N HCl (25 mL), saturated NaHCO3 (25 mL) and saturated NaCl (1*5 mL). The organic layer was dried (MgSO4) and concentrated to give a crude yellow solid. Purification by flash chromatography gave the Compound 49 as a white solid (2.2 gr, 79 percent). 1 H NMR (300 MHz, CDCl3) delta1.40 (s, 9H), 2.45 (s, 3H), 2.60-2.81 (m, 2H), 3.75-4.0 (m, 3H), 4.7 (bd, 1H, J=7.5 Hz), 5.0 (s, 2H), 6.92 (AB, 4H, J=8.4, 45.4 Hz), 7.34 (dd, 6H, J=6.5, 8.2, 15.9 Hz), 7.78 (d, 2H, J=8.5 Hz) ppm.

Reference： [1]Patent: US5455271,1995,A

75
[ 79-37-8 ]
[ 66605-58-1 ]
[ 82689-15-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; dimethyl sulfoxide;	b: N-Boc-(p-benzyloxyphenylalaninal) Analogously to Example 21 B) 1)c), a solution of 3.5 ml of (49 mmol) of DMSO in 60 ml of methylene chloride is added at -60 C. to 4.76 g (37.5 mmol) of oxalyl chloride in 33.6 ml of methylene chloride. The addition of 8.94 g (25 mmol) of N-Boc-(p-benzyloxyphenylalaninol) in 150 ml of methylene chloride, 14 ml (100 mmol) of triethylamine in 30 ml of methylene chloride and aqueous working up (extraction of the aqueous phases with ethyl acetate) yields the crystalline title compound: TLC Rf (A)=0.71; 1 H-NMR (200 MHz, CDCl3): 1.44 (s, 9 H), 3.06 (d, J=6 Hz, 2 H), 4.39 (m, 1 H), 6.86-6.98 and 7.03-7.15 (2m, each 2 H), 7.30-7.48 (m, 5 H), 9.62 (s, 1 H).

Reference： [1]Patent: US5643878,1997,A

76
[ 932725-54-7 ]
[ 66605-58-1 ]
[ 932725-56-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 244 - 247

77
[ 50998-74-8 ]
[ 66605-58-1 ]
[ 932725-41-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 244 - 247

78
[ 66605-58-1 ]
[ 4892-02-8 ]
[ 932725-49-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 244 - 247

79
[ 72594-77-5 ]
[ 66605-58-1 ]

Reference： [1]Canadian Journal of Chemistry,2011,vol. 89,p. 88 - 91
[2]Journal of Chemical Research,2012,vol. 36,p. 276 - 277

80
[ 127132-32-5 ]
[ 66605-58-1 ]

Reference： [1]Canadian Journal of Chemistry,2011,vol. 89,p. 88 - 91
[2]Journal of Chemical Research,2012,vol. 36,p. 276 - 277

81
[ 100-39-0 ]
[ 66605-58-1 ]

Reference： [1]Canadian Journal of Chemistry,2011,vol. 89,p. 88 - 91
[2]Journal of Chemical Research,2012,vol. 36,p. 276 - 277

82
[ 66605-58-1 ]
[ 1269269-60-4 ]

Reference： [1]Canadian Journal of Chemistry,2011,vol. 89,p. 88 - 91

83
[ 66605-58-1 ]
[ 1394035-46-1 ]

Reference： [1]Journal of Chemical Research,2012,vol. 36,p. 276 - 277

84
[ 66605-58-1 ]
[ 1256282-48-0 ]

Reference： [1]Journal of Chemical Research,2012,vol. 36,p. 276 - 277

85
[ 66605-58-1 ]
[ 109953-93-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341

86
[ 66605-58-1 ]
C₂₄H₂₃NO₄ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341

87
[ 66605-58-1 ]
[ 1569044-11-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341

88
[ 66605-58-1 ]
[ 1569061-04-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2014,vol. 22,p. 1329 - 1341

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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Health hazards
Code	Phrase
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H315	Causes skin irritation
H316	Causes mild skin irritation
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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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. 66605-58-1 ] {[proInfo.proName]}

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[ 66605-58-1 ] Synthesis Path-Downstream 1~88

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[ 66605-58-1 ]