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| CAS No.: | 189028-95-3 |
|---|---|
| Name: | (4S)-3-[(5R)-5-(4-FLUOROPHENYL)-5-HYDROXYPENTANOYL]-4-PHENYL-1,3-OXAZOLIDIN-2-ONE |
| Article Data: | 25 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C20H20FNO4 |
| Molecular Weight: | 357.382 |
| Synonyms: | (4S)-3-[(5R)-5-(4-FLUOROPHENYL)-5-HYDROXYPENTANOYL]-4-PHENYL-1,3-OXAZOLIDIN-2-ONE; |
| EINECS: | 606-165-0 |
| Density: | 1.297 |
| Boiling Point: | 572.727 °C at 760 mmHg |
| Flash Point: | 300.174 °C |
| PSA: | 66.84000 |
| LogP: | 3.68740 |
- 18903-01-0Piperazine,1-(3-phenyl-2-propen-1-yl)-
- 18903-05-41-Hexanone,1-(1-piperazinyl)-
- 189032-40-4Brainnatriuretic peptide-32 (human), 2-hydroxy-1,2,3-propanetricarboxylate (salt)(9CI)
- 18905-73-2Pentanamide,2-amino-5-[(aminoiminomethyl)amino]-N-2-naphthalenyl-, monohydrochloride, (S)-(9CI)
- 18905-74-3Carbonic acid, compound with (S)-2,6-diamino-N-2-naphthylhexanamide (1:1)
- 18906-37-12,4-Dimethoxythiophenol
- 189064-08-2L-Arginine, L-a-aspartyl-L-alanyl-L-alanyl-L-arginyl-L-a-glutamylglycyl-L-phenylalanyl-L-leucyl-L-alanyl-L-threonyl-L-leucyl-L-valyl-L-valyl-L-leucyl-L-histidyl-L-arginyl-L-alanylglycyl-L-alanyl-(9CI)
- 18908-07-13-Methoxyphenyl isocyanate
- 189083-63-41H-Pyrazole-3-carboxylicacid, 5-(4-nitrophenyl)-
- 189084-62-6Benzene,1,3-dibromo-2-(3,4-dibromophenoxy)-
- 189028-93-1
(S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Stage #1: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione With TarB-N02 In tetrahydrofuran at 20℃; for 0.5h; Stage #2: With lithium borohydride In tetrahydrofuran for 0.666667h; Reagent/catalyst; enantioselective reaction; | 96% |
| Stage #1: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione With dimethylsulfide borane complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In dichloromethane; toluene at -5 - 0℃; for 4 - 6h; Stage #2: With sulfuric acid; dihydrogen peroxide In methanol; dichloromethane; water; toluene for 0.25h; | 95% |
| Stage #1: With dimethylsulfide borane complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In dichloromethane; toluene at -5 - 0℃; for 0.25h; Stage #2: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione In dichloromethane; toluene at -5 - 0℃; for 4 - 6h; | 95% |
- 108-05-4
vinyl acetate
- 1246853-48-4
(R,S)-3-[5-(4-fluorophenyl)-5-hydroxy-pentanoyl]-4-phenyl-oxazolidin-2-one
A
- 1246853-49-5
(R)-1-(4-fluorophenyl)-5-oxo-5-[(S)-2-oxo-4-phenyloxazolidin-3-yl]pentyl acetate
B
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Lipozyme TL IM In toluene at 20 - 40℃; Product distribution / selectivity; | A 68% B 74% |
| With Candida rugosa lipase In di-isopropyl ether at 35℃; for 120h; Solvent; Reagent/catalyst; Concentration; Enzymatic reaction; | A n/a B n/a |
- 189028-93-1
(S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
A
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| With borane-THF; boron trifluoride diethyl etherate; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran at 25℃; Product distribution; Further Variations:; Catalysts; Temperatures; acid additives, water content; | |
| With BH3-DEA; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; 1,2-dimethoxyethane; toluene at 40℃; |
- 189028-93-1
(S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
A
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; dimethyl sulfate; N,N-diethylaniline; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 20℃; Product distribution; Further Variations:; Reagents; Temperatures; | A 13 g B n/a |
- 189028-93-1
(S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
A
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Stage #1: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione With borane N,N-diethylaniline complex; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 18 - 20℃; for 1h; Stage #2: With water; potassium carbonate In tetrahydrofuran; toluene at 20 - 30℃; for 0.5h; | |
| Stage #1: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione With sodium tetrahydroborate; chloro-trimethyl-silane; (R)-α,α-diphenylprolinol In tetrahydrofuran at 24℃; for 3h; Heating / reflux; Stage #2: With hydrogenchloride; water In tetrahydrofuran; toluene at 4℃; for 0.5h; Product distribution / selectivity; | A n/a B n/a |
| Stage #1: (S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione With sodium tetrahydroborate; chloro-trimethyl-silane; (R)-2-[bis(4-trifluorophenyl)hydroxymethyl]pyrrolidine In tetrahydrofuran at 24℃; for 3h; Heating / reflux; Stage #2: With hydrogenchloride; water In tetrahydrofuran; toluene at 4℃; for 0.5h; Product distribution / selectivity; | A n/a B n/a |
| With chloro[(1S,2S)-N-(p-toluenesulfonyl)-1,2-diphenylethylenediamine]-(mesitylene) ruthenium (II); formic acid/triethylamine complex 5:2 In tert-butyl methyl ether at 42℃; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; stereoselective reaction; | A n/a B n/a |
- 67-63-0
isopropyl alcohol
- 189028-93-1
(S)-1-(4-fluorophenyl)-5-(2-oxo-4-phenyloxazolidin-3-yl)pentane-1,5-dione
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| With magnesium sulfate In triethanolamine(chloride) |
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida antarctica B lipase / toluene / 120 h / 35 °C / Enzymatic reaction View Scheme | |
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida antarctica B lipase / toluene / 120 h / 35 °C / Enzymatic reaction View Scheme |
A
- 1246853-49-5
(R)-1-(4-fluorophenyl)-5-oxo-5-[(S)-2-oxo-4-phenyloxazolidin-3-yl]pentyl acetate
B
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida rugosa lipase / di-isopropyl ether / 120 h / 35 °C / Enzymatic reaction View Scheme | |
| Multi-step reaction with 3 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: triethylamine; dmap / dichloromethane / 4 h / 0 °C 3: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / pH 6.2 / Enzymatic reaction View Scheme |
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida antarctica B lipase / toluene / 120 h / 35 °C / Enzymatic reaction View Scheme | |
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida antarctica B lipase / toluene / 120 h / 35 °C / Enzymatic reaction View Scheme |
A
- 1246853-49-5
(R)-1-(4-fluorophenyl)-5-oxo-5-[(S)-2-oxo-4-phenyloxazolidin-3-yl]pentyl acetate
B
- 189028-95-3
(4S)-3-[(5S)-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidine-2-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: Candida rugosa lipase / di-isopropyl ether / 120 h / 35 °C / Enzymatic reaction View Scheme | |
| Multi-step reaction with 3 steps 1: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / Enzymatic reaction 2: triethylamine; dmap / dichloromethane / 4 h / 0 °C 3: Candida rugosa lipase / di-isopropyl ether; aq. phosphate buffer / 120 h / 40 °C / pH 6.2 / Enzymatic reaction View Scheme |
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Specification
The (4S)-3-[(5S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one , with the CAS register number 189028-95-3, is also known to us as 2-Oxazolidinone,3-[(5S)-5-(4-fluorophenyl)-5-hydroxy-1-oxopentyl]-4-phenyl-,(4S)- .
The physical properties of this kind of chemical are as following: (1)ACD/BCF (pH 5.5): 12 ; (2)ACD/BCF (pH 7.4): 12 ; (3)ACD/KOC (pH 5.5): 202 ; (4)ACD/KOC (pH 7.4): 202 ; (5)#H bond acceptors: 5 ; (6)#H bond donors: 1 ; (7)#Freely Rotating Bonds: 7 ; (8)Polar Surface Area: 66.84 ; (9)Index of Refraction: 1.588 ; (10)Molar Refractivity: 92.704 cm3 ; (11)Molar Volume: 275.439 cm3 ; (12)Polarizability: 36.751× 10-24 cm3 ; (13)Surface Tension: 53.758 dyne/cm ; (14)Density: 1.297 g/cm3 ; (15)Flash Point: 300.174 °C ; (16)Enthalpy of Vaporization: 90.31 kJ/mol ; (17)Boiling Point: 572.727 °C at 760 mmHg .
In addition, you could obtain the molecular structure by using the following data information：
SMILES:Fc1ccc(cc1)[C@@H](O)CCCC(=O)N3C(=O)OC[C@@H]3c2ccccc2
InChI:InChI=1/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1
InChIKey:AVAZNWOHQJYCEL-MSOLQXFVBC
As for its market informaiton, you could find many suppliers in China, such as Ningbo Hi-Tech Biochemicals Co., Ltd. and Yancheng Henz Chemical Co., Ltd.