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| CAS No.: | 168828-82-8 |
|---|---|
| Name: | (5R)-3-(3-Fluoro-4-(4-morpholinyl)phenyl)-5-hydroxymethyl-2-oxazolidione |
| Molecular Structure: | |
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| Formula: | C14H17FN2O4 |
| Molecular Weight: | 296.298 |
| Synonyms: | 2-Oxazolidinone,3-[3-fluoro-4-(4-morpholinyl)phenyl]-5-(hydroxymethyl)-, (R)-;S-5-Azidomethyl-3-[3-fluoro-4-(4-morpholinyl)phenyl]-2-oxazolidinone;(5R)-3-[3-Fluoro-4-(morpholin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one;CHEMBL596913;AC-4277;TL8001308; |
| EINECS: | 688-342-2 |
| Density: | 1.362 g/cm3 |
| Melting Point: | 110-112 °C |
| Boiling Point: | 494.241 °C at 760 mmHg |
| Flash Point: | 252.708 °C |
| PSA: | 62.24000 |
| LogP: | 1.10980 |
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- 912552-56-8
((S)-2,3-Dihydroxy-propyl)-(3-fluoro-4-morpholin-4-yl-phenyl)-carbamic acid benzyl ester
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| With sodium hydride In tetrahydrofuran at 0℃; | 96% |
- 60456-26-0
(R)-glycidyl butyrate
- 168828-81-7, 1027135-00-7
benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Stage #1: benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: (R)-glycidyl butyrate In tetrahydrofuran; hexane at -78 - 20℃; Stage #3: With ammonium chloride In tetrahydrofuran; hexane; water | 85.1% |
| Stage #1: benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate With n-butyllithium; butan-1-ol In tetrahydrofuran; hexane at -15 - 30℃; Inert atmosphere; Stage #2: (R)-glycidyl butyrate In tetrahydrofuran; hexane at -10 - 15℃; Stage #3: With water In tetrahydrofuran; hexane; ethyl acetate | 85% |
| Stage #1: benzyl 3-fluoro-4-(4-morpholinyl)phenylcarbamate With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1.63333h; Stage #2: (R)-glycidyl butyrate In tetrahydrofuran; hexane at -78 - 20℃; for 22.1h; | 83% |
- 124-38-9
carbon dioxide
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| With dmap; C20H14AlNO3 In dichloromethane at 25℃; under 760.051 Torr; for 60h; Sealed tube; stereoselective reaction; | 85% |
- 565176-83-2
N-ethoxycarbonyl-3-fluoro-4-morpholinyl aniline
- 60456-26-0
(R)-glycidyl butyrate
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Stage #1: N-ethoxycarbonyl-3-fluoro-4-morpholinyl aniline With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 3.5h; Inert atmosphere; Stage #2: (R)-glycidyl butyrate In tetrahydrofuran; hexane at -78 - 20℃; Stage #3: With ammonium chloride In tetrahydrofuran; hexane; water at 20℃; for 0.5h; Product distribution / selectivity; | 80% |
- 903593-93-1
N-[4(R)-(2,2-dimethyl-1,3-dioxolane-4-yl)methyl]-3-fluoro-4-morpholinylaniline
- 32315-10-9
bis(trichloromethyl) carbonate
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Stage #1: N-[4(R)-(2,2-dimethyl-1,3-dioxolane-4-yl)methyl]-3-fluoro-4-morpholinylaniline With hydrogenchloride; water In methanol at 20℃; for 8h; Stage #2: bis(trichloromethyl) carbonate With sodium carbonate at 20℃; for 24h; Further stages.; | 56% |
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In methanol at 0℃; Yield given; |
- 60456-26-0
(R)-glycidyl butyrate
- 93246-53-8
3-fluoro-4-(morpholinyl)aniline
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Multistep reaction; |
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: aq. NaHCO3 / acetone 2.1: 95 percent / (COCl)2; DMSO; Et3N / CH2Cl2 / -78 - -60 °C 3.1: nitrosobenzene; D-proline / acetonitrile / 24 h / -20 °C 3.2: NaBH4 / methanol 3.3: 86 percent / CuSO4 / methanol 4.1: 96 percent / sodium hydride / tetrahydrofuran / 0 °C View Scheme |
- 912552-55-7
(3-fluoro-4-morpholin-4-yl-phenyl)-(3-oxo-propyl)-carbamic acid benzyl ester
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: nitrosobenzene; D-proline / acetonitrile / 24 h / -20 °C 1.2: NaBH4 / methanol 1.3: 86 percent / CuSO4 / methanol 2.1: 96 percent / sodium hydride / tetrahydrofuran / 0 °C View Scheme |
- 912552-54-6
(3-fluoro-4-morpholin-4-yl-phenyl)-(3-hydroxy-propyl)-carbamic acid benzyl ester
- 168828-82-8
(R)-3-(3-fluoro-4-morpholinophenyl)-2-oxo-5-oxazolidinyl methanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: 95 percent / (COCl)2; DMSO; Et3N / CH2Cl2 / -78 - -60 °C 2.1: nitrosobenzene; D-proline / acetonitrile / 24 h / -20 °C 2.2: NaBH4 / methanol 2.3: 86 percent / CuSO4 / methanol 3.1: 96 percent / sodium hydride / tetrahydrofuran / 0 °C View Scheme |
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Specification
The (5R)-3-(3-Fluoro-4-(4-morpholinyl)phenyl)-5-hydroxymethyl-2-oxazolidione with CAS registry number of 168828-82-8 is also known as 2-Oxazolidinone,3-[3-fluoro-4-(4-morpholinyl)phenyl]-5-(hydroxymethyl)-, (5R)-. The IUPAC name is (5R)-3-(3-Fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one. In addition, the formula is C14H17FN2O4 and the molecular weight is 296.29.
Physical properties about (5R)-3-(3-Fluoro-4-(4-morpholinyl)phenyl)-5-hydroxymethyl-2-oxazolidion are: (1)ACD/LogP: 0.59; (2)ACD/LogD (pH 7.4): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 2; (5)ACD/KOC (pH 5.5): 19; (6)ACD/KOC (pH 7.4): 52; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.572; (11)Molar Refractivity: 71.614 cm3; (12)Molar Volume: 217.595 cm3; (13)Surface Tension: 51.972 dyne/cm; (14)Density: 1.362 g/cm3; (15)Flash Point: 252.708 °C; (16)Enthalpy of Vaporization: 80.203 kJ/mol; (17)Boiling Point: 494.241 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1COCCN1C2=C(C=C(C=C2)N3CC(OC3=O)CO)F
2. Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CO)F
3. InChI: InChI=1S/C14H17FN2O4/c15-12-7-10(17-8-11(9-18)21-14(17)19)1-2-13(12)16-3-5-20-6-4-16/h1-2,7,11,18H,3-6,8-9H2/t11-/m1/s1
4. InChIKey: OLDRPBWULXUVTL-LLVKDONJSA-N