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Name |
(2S,4S)-3-Benzyloxycarbonyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one |
EINECS | N/A |
CAS No. | 171860-41-6 | Density | 1.246 g/cm3 |
PSA | 55.84000 | LogP | 3.20720 |
Solubility | N/A | Melting Point |
N/A |
Formula | C18H17NO4 | Boiling Point | 509.982 °C at 760 mmHg |
Molecular Weight | 311.337 | Flash Point | 262.228 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Oxazolidinecarboxylicacid, 4-methyl-5-oxo-2-phenyl-, phenylmethyl ester, (2S-cis)-;Benzyl(2S,4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate; |
Article Data | 15 |
The (2S,4S)-3-Benzyloxycarbonyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one is an organic compound with the formula C18H17NO4. The systematic name of this chemical is benzyl (2S,4S)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate. With the CAS registry number 171860-41-6, it is also named as 3-oxazolidinecarboxylic acid, 4-methyl-5-oxo-2-phenyl-, phenylmethyl ester, (2S,4S)-. In addition, the molecular weight is 311.33.
The other characteristics of (2S,4S)-3-Benzyloxycarbonyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one can be summarized as: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 30; (6)ACD/BCF (pH 7.4): 30; (7)ACD/KOC (pH 5.5): 398; (8)ACD/KOC (pH 7.4): 398; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 83.728 cm3; (15)Molar Volume: 249.809 cm3; (16)Polarizability: 33.192×10-24 cm3; (17)Surface Tension: 49.213 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 262.228 °C; (20)Enthalpy of Vaporization: 78.064 kJ/mol; (21)Boiling Point: 509.982 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCc1ccccc1)N2[C@@H](OC(=O)[C@@H]2C)c3ccccc3
2. InChI:InChI=1/C18H17NO4/c1-13-17(20)23-16(15-10-6-3-7-11-15)19(13)18(21)22-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-,16-/m0/s1
3. InChIKey:USPAXEIEXNCGOJ-BBRMVZONBB
4. Std. InChI:InChI=1S/C18H17NO4/c1-13-17(20)23-16(15-10-6-3-7-11-15)19(13)18(21)22-12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-,16-/m0/s1
5. Std. InChIKey:USPAXEIEXNCGOJ-BBRMVZONSA-N