CAS No.1180-95-6,Taurodeoxycholic acid sodium salt Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1180-95-6
Name:	Taurodeoxycholic acid sodium salt
Article Data:	1

Formula:	C₂₆H₄₄NNaO₆S
Molecular Weight:	521.694
Synonyms:	Sodium taurodesoxycholate;Taurodeoxycholate sodium;Taurine,N-(3a,12a-dihydroxy-5b-cholan-24-oyl)-, monosodium salt (8CI);Taurodeoxycholic acid sodium salt (6CI);STDC;Sodium 3a,12a-dihydroxy-5b-cholanoyltaurate;Sodiumdeoxytaurocholate;
EINECS:	214-652-0
Melting Point:	168 °C (dec.)(lit.)
Solubility:	Soluble in water
Appearance:	white to almost white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	37
Safety:	24/25
PSA:	135.14000
LogP:	4.52640

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Chemistry

Molecular Structure of Sodium taurodeoxylate (CAS No.1180-95-6):

Molecular Formula: C₂₆H₄₄NNaO₆S
Molecular Weight: 521.6854
CAS No: 1180-95-6
H bond acceptors: 7
H bond donors: 4
Freely Rotating Bonds: 9
Polar Surface Area: 101.52 Å²
IUPAC Name: Sodium 2-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-
tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonate
InChI: InChI=1/C₂₆H₄₅NO₆S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
InChIKey: YXHRQQJFKOHLAP-YNWMXILPBG
Std. InChI: InChI=1S/C₂₆H₄₅NO₆S.Na/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;/m1./s1
Std. InChIKey: YXHRQQJFKOHLAP-FVCKGWAHSA-M
Classification Code: Cholagogues and choleretics;Detergents;Gastrointestinal Agents;Surface-Active Agents

Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 37
R37:Irritating to respiratory system
WGK Germany: 3
F: 3-10

Specification

Sodium taurodeoxylate (CAS No.1180-95-6), its synonyms are Taurodeoxycholic acid sodium salt ; Sodium 2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]ethane-1-sulphonate .