CAS No.143527-70-2,(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	143527-70-2
Name:	(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid
Article Data:	7

Formula:	C₁₇H₂₃NO₅
Molecular Weight:	321.373
Synonyms:	3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S-trans)-;(4S,5R)-5-Carboxy-2,2-dimethyl-4-phenyl-3-(tert-butoxycarbonyl)oxazolidine;(4S,5R)-N-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylicacid;(4S,5R)-N-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic acid;(4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl) ester;
EINECS:	1806241-263-5
Density:	1.178 g/cm³
Melting Point:	112.0 to 116.0 °C
Boiling Point:	459.009 °C at 760 mmHg
Flash Point:	231.4 °C
Appearance:	off-white semi solid
PSA:	76.07000
LogP:	3.12220

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Specification

The systematic name of 3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S,5R)- is (4S,5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid. With the CAS registry number 143527-70-2, it is also named as (4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl) ester. The product's categories are Various Intermediates; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white semi solid, which is used as docetaxel or paclitaxel intermediate. In addition, its molecular formula is C₁₇H₂₃NO₅ and molecular weight is 321.37.

The other characteristics of 3,5-Oxazolidinedicarboxylicacid, 2,2-dimethyl-4-phenyl-, 3-(1,1-dimethylethyl) ester, (4S,5R)- can be summarized as: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 76.07 Å²; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 83.695 cm³; (15)Molar Volume: 272.85 cm³; (16)Polarizability: 33.179×10^-24cm³; (17)Surface Tension: 42.76 dyne/cm; (18)Density: 1.178 g/cm³; (19)Flash Point: 231.4 °C; (20)Enthalpy of Vaporization: 75.804 kJ/mol; (21)Boiling Point: 459.009 °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(OC(C)(C)C)N2[C@@H](c1ccccc1)[C@@H](OC2(C)C)C(=O)O
(2)InChI: InChI=1/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
(3)InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZBQ
(4)Std. InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
(5)Std. InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZSA-N