CAS No.6042-32-6,TAUROLITHOCHOLIC ACID SODIUM SALT Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6042-32-6
Name:	TAUROLITHOCHOLIC ACID SODIUM SALT

Formula:	C26H45 N O5 S . Na
Molecular Weight:	505.69
Synonyms:	Ethanesulfonicacid, 2-[[(3a,5b)-3-hydroxy-24-oxocholan-24-yl]amino]-,monosodium salt (9CI);Taurine, N-(3a-hydroxy-5b-cholan-24-oyl)-, monosodium salt (8CI);Taurolithocholic acid, sodiumsalt (6CI,7CI);NSC 681057;Sodium taurolithocholate;
Melting Point:	220-230 °C
PSA:	114.91000
LogP:	5.55560

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Specification

The Sodium taurolithocholate,with the CAS registry number 6042-32-6,is also known as Taurolithocholic acid sodium salt.It belongs to the product categories of Intermediates and fine chemicals.This chemical's molecular formula is C₂₆H₄₅NNaO₅S and molecular weight is 506.69.

Physical properties about Sodium taurolithocholate are:
(1)ACD/LogP: 4.141; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8.

You can still convert the following datas into molecular structure:
(1)SMILES:CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na];
(2)InChI:InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1;
(3)InChIKey:YWXCPBUMOMIAJB-HRHHVWJRSA-N.