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| CAS No.: | 99333-54-7 |
|---|---|
| Name: | (S)-(+)-2-Oxo-4-phenyl-3-oxazolidineacetic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C11H11NO4 |
| Molecular Weight: | 221.213 |
| Synonyms: | 3-Oxazolidineaceticacid, 2-oxo-4-phenyl-, (S)-;(+)-(4S)-2-oxo-4-phenyl-3-oxazolidineacetic acid; |
| EINECS: | 1312995-182-4 |
| Density: | 1.351 g/cm3 |
| Melting Point: | 103-105 °C(lit.) |
| Boiling Point: | 516.4 °C at 760 mmHg |
| Flash Point: | 266.1 °C |
| PSA: | 66.84000 |
| LogP: | 1.20240 |
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Specification
The (S)-(+)-2-Oxo-4-phenyl-3-oxazolidineacetic acid, with the CAS registry number 99333-54-7, has the systematic name of [(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetic acid. It belongs to the following product categories: Asymmetric Synthesis; Chiral Auxiliaries; Oxazolidinone Derivatives. And the molecular formula of the chemical is C11H11NO4.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.42; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 54.47 cm3; (13)Molar Volume: 163.7 cm3; (14)Polarizability: 21.59×10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Density: 1.351 g/cm3; (17)Flash Point: 266.1 °C; (18)Enthalpy of Vaporization: 83.02 kJ/mol; (19)Boiling Point: 516.4 °C at 760 mmHg; (20)Vapour Pressure: 1.72E-11 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2OC[C@H](c1ccccc1)N2CC(=O)O
(2)InChI: InChI=1/C11H11NO4/c13-10(14)6-12-9(7-16-11(12)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/t9-/m1/s1
(3)InChIKey: PUKMRNJLFMISMT-SECBINFHBR