Basic information
- Name:
(4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid
- CAS No.:
196404-55-4
- Molecular Structure:
- Formula:
- C22H25NO6
- Molecular Weight:
- 399.44
- Synonyms:
- (4S,5R)-2-(4-Methoxyphenyl)-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-tert-butyl ester;3,5-Oxazolidinedicarboxylic acid,2-(4-methoxyphenyl)-4-phenyl-,3-(1,1-dimethylethyl) ester, (4S,5R)-;
- Density:
- 1.238 g/cm3
- Melting Point:
- 134-138 °C
- Boiling Point:
- 573.8 °C at 760 mmHg
- Flash Point:
- 300.8 °C
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Specification
The CAS registry number of (4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid is 196404-55-4. The systematic name is (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid. In addition, the molecular formula is C22H25NO6 and the molecular weight is 399.44. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about (4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid are: (1)ACD/LogP: 4.21; (2)ACD/LogD (pH 5.5): 1.72; (3)ACD/LogD (pH 7.4): 0.54; (4)ACD/BCF (pH 5.5): 3.04; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 15.19; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 74.3 Å2; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 105.49 cm3; (14)Molar Volume: 322.6 cm3; (15)Polarizability: 41.82 ×10-24cm3; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.238 g/cm3; (18)Flash Point: 300.8 °C; (19)Enthalpy of Vaporization: 90.45 kJ/mol; (20)Boiling Point: 573.8 °C at 760 mmHg; (21)Vapour Pressure: 5.25E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N3[C@@H](c1ccccc1)[C@@H](OC3c2ccc(OC)cc2)C(=O)O
(2)InChI: InChI=1/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1
(3)InChIKey: MSVWUXLRSKRKFZ-PAMZHZACBP
