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Name	Sodium taurochenodeoxycholate	EINECS	N/A
CAS No.	6009-98-9	Density	1.164?g/mL?at 25?°C(lit.)
PSA	135.14000	LogP	4.52640
Solubility	N/A	Melting Point	165-175 °C
Formula	C₂₆H₄₄NNaO₆S	Boiling Point	215?°C(lit.)
Molecular Weight	521.694	Flash Point	195?°F
Transport Information	N/A	Appearance	WHITE TO OFF-WHITE POWDER
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Ethanesulfonicacid, 2-[[(3a,5b,7a)-3,7-dihydroxy-24-oxocholan-24-yl]amino]-, monosodiumsalt (9CI);Taurine, N-(3a,7a-dihydroxy-5b-cholan-24-oyl)-, monosodium salt(8CI);Taurochenodeoxycholic acid sodium salt (6CI);NSC 681055;Sodiumtaurochenodeoxycholate;Sodium taurochenodesoxycholate;

Sodium taurochenodeoxycholate Synthetic route

: 107-35-7
Tau

: 474-25-9
chenodeoxycholic acid

: 6009-98-9
sodium taurochenodeoxycholate

Conditions

Conditions	Yield
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

Conditions	Yield
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

A: 107-35-7
Tau

B: 474-25-9
chenodeoxycholic acid

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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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