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  • (4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid
Name:(4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid
CAS No:196404-55-4

PRODUCT DESCRIPTION

【Name】
(4S,5R)-3-tert-butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid
【CAS Registry number】
196404-55-4
【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)-
【Molecular Formula】
C22H25NO6 (Products with the same molecular formula)
【Molecular Weight】
399.44
【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
【MOL File】
196404-55-4.mol

Chemical and Physical Properties

【Density】
1.238
【Melting Point】
134-138 °C
【Boiling Point】
573.8°C at 760 mmHg
【Vapour】
5.25E-14mmHg at 25°C
【Refractive Index】
1.567
【Flash Point】
300.8°C

Safety and Handling

【Specification】

The (4S,5R)-3-tert-Butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid with cas registry number of 196404-55-4, has systematic name of (4S,5R)-3-(tert-butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid. And it is also named (4S,5R)-3-(tert-Butoxycarbonyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 3.04; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.3 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 105.49 cm3; (15)Molar Volume: 322.6 cm3; (16)Polarizability: 41.82×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 90.45 kJ/mol; (19)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; 
(4)Std. InChI: InChI=1S/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; 
(5)Std. InChIKey: MSVWUXLRSKRKFZ-PAMZHZACSA-N.

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