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Sodium taurochenodeoxycholate

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  • Name Sodium taurochenodeoxycholate
  • EINECSN/A
  • CAS No. 6009-98-9
  • Density1.164?g/mL?at 25?°C(lit.)
  • PSA135.14000
  • LogP4.52640
  • SolubilityN/A
  • Melting Point165-175 °C
  • FormulaC26H44NNaO6S
  • Boiling Point215?°C(lit.)
  • Molecular Weight521.694
  • Flash Point195?°F
  • Transport InformationN/A
  • AppearanceWHITE TO OFF-WHITE POWDER
  • Safety24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 6009-98-9 (TAUROCHENODEOXYCHOLIC ACID SODIUM SALT)
  • Hazard SymbolsN/A
  • SynonymsN/A

Sodium taurochenodeoxycholate Synthetic route

474-25-9

chenodeoxycholic acid

6009-98-9

sodium taurochenodeoxycholate

Conditions
ConditionsYield
With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; sodium hydroxide In water; acetonitrile; tert-butyl alcohol at 20 - 80℃;93%
6009-98-9

sodium taurochenodeoxycholate

35807-85-3

tauroursodeoxycholic acid sodium salt

Conditions
ConditionsYield
With 7α-hydroxysteroid dehydrogenases co-immobilised on modified chitosan microspheres; NADPH In aq. buffer at 25℃; for 5h; pH=8.5; Catalytic behavior; Reagent/catalyst; Enzymatic reaction;70%
6009-98-9

sodium taurochenodeoxycholate

B

474-25-9

chenodeoxycholic acid

Conditions
ConditionsYield
With ethylenediaminetetraacetic acid; chloylglycine hydrolase; 2-hydroxyethanethiol In phosphate buffer at 20℃; for 0.333333h; pH=8;A n/a
B 100 % Chromat.
6009-98-9

sodium taurochenodeoxycholate

128-13-2

ursodeoxycholic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 100 percent Chromat. / chloylglycine hydrolase; β-mercaptoethanol; EDTA / aq. phosphate buffer / 0.33 h / 20 °C / pH 8
2: 75 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C
View Scheme
6009-98-9

sodium taurochenodeoxycholate

7585-39-9

β‐cyclodextrin

C26H44NO6S(1-)*C42H70O35*Na(1+)

Conditions
ConditionsYield
In water at 25℃; pH=7; Thermodynamic data; Concentration; phosphate buffer;

Sodium taurochenodeoxycholate Specification

The Sodium taurochenodeoxycholate is an organic compound with the formula C26H44NNaO6S. The systematic name of this chemical is sodium 2-[(3,7-dihydroxy-24-oxocholan-24-yl)amino]ethanesulfonate. With the CAS registry number 6009-98-9, it is also named as Ethanesulfonic acid, 2-(((3α,5β,7α)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, monosodium salt. Besides, it should be stored in a closed cool and dry place.

Physical properties about Sodium taurochenodeoxycholate are: (1)ACD/LogP: 2.10; (2)ACD/LogD (pH 5.5): -1.33; (3)ACD/LogD (pH 7.4): -1.4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 101.52 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
(2)InChI: InChI=1/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1
(3)InChIKey: IYPNVUSIMGAJFC-REWHXWOFAW
(4)Std. InChI: InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1
(5)Std. InChIKey: IYPNVUSIMGAJFC-UHFFFAOYSA-M

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