Name: Sodium taurocholate
SKU: 145-42-6

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Basic Information

Molecular Structure:
CAS No.:	145-42-6
Name:	Sodium taurocholate
Article Data:	3

Formula:	C₂₆H₄₄NaO₇S
Molecular Weight:	537.694
Synonyms:	Taurine,N-choloyl-, monosodium salt (8CI);Monosodium taurocholate;Taurocholate sodium;Taurocholicacid monosodium salt;Taurocholic acid sodium salt;Monosodium 2-(((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonate;Taurine, N-choloyl-, monosodium salt;
EINECS:	205-653-7
Density:	1.177 g/cm3(Temp: 22.5 °C)
Melting Point:	230 °C
Flash Point:	9℃
Solubility:	0.5 M in water at 20 °C
Appearance:	White powder.
Risk Codes:	36/37/38
Safety:	26-36/37/39-24/25
PSA:	155.37000
LogP:	3.49720

Synthetic route

: 107-35-7
Tau

: 81-25-4
cholic acid

: 145-42-6
sodium taurocholate

Conditions

Conditions	Yield
Stage #1: Tau; cholic acid With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; triethylamine In N,N-dimethyl-formamide at 90℃; for 2h; Stage #2: With sodium hydroxide In methanol at 20℃; for 1h;	95%
With N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; sodium hydroxide In water; dimethyl sulfoxide; acetonitrile; tert-butyl alcohol at 20 - 80℃;	88%

: 17050-09-8
2-[carbamimidoyl(methyl)amino]acetic acid hydrochloride

: 145-42-6
sodium taurocholate

: amino((carboxymethyl)(methyl)amino)methaniminium 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonate

Conditions

Conditions	Yield
In ethanol at 50℃; for 4h;	97%

: 15366-32-2
ethyl 2-(3-methylguanidino)acetate hydrochloride

: 145-42-6
sodium taurocholate

: amino((2-ethoxy-2-oxoethyl)(methyl)amino)methaniminium 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonate

Conditions

Conditions	Yield
In ethanol at 50℃; for 4h;	95%

: 145-42-6
sodium taurocholate

: 82660-96-6
N-nitrosotaurochoic acid

Conditions

Conditions	Yield
With sodium acetate; nitrosylchloride In acetic acid at 10 - 15℃; for 1h;	72%

: 1115-70-4
metformin hydrochloride

: 145-42-6
sodium taurocholate

: tauro-CA-metformin complex

Conditions

Conditions	Yield
In methanol at 20℃;	72%

: 145-42-6
sodium taurocholate

A: 107-35-7
Tau

B: 81-25-4
cholic 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.

: 145-42-6
sodium taurocholate

: 911-40-0
7-ketodeoxycholic 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: 8 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C View Scheme

: 145-42-6
sodium taurocholate

: 2955-27-3
ursocholic 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: 80 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C View Scheme

: 6117-25-5
N,N’-ethylenebismethacrylamide

: 145-42-6
sodium taurocholate

: 2-aminoethylmethacrylate hydrochloride

poly(2-aminoethyl methacrylate hydrochloride-co-ethylene bis methacrylamide-co-sodium taurocholate): poly(2-aminoethyl methacrylate hydrochloride-co-ethylene bis methacrylamide-co-sodium taurocholate)

Conditions

Conditions	Yield
With potassium persulfate In water at 65℃; for 18.5h; Product distribution / selectivity;

...Expand

: 145-42-6
sodium taurocholate

: 7585-39-9
β‐cyclodextrin

: 103419-28-9
C26H44NO7S(1-)*C42H70O35*Na(1+)

Conditions

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

Raw Materials

107-35-7

81-25-4

Downstream Products

75-65-0

107-35-7

81-25-4

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Sodium taurocholate, with the CAS registry number 145-42-6 and EINECS registry number 205-653-7, has the systematic name of sodium 2-{[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate. It belongs to the following product categories: Bile Acids; Biochemistry; Steroids. And the molecular formula of the chemical is C₂₆H₄₄NaO₇S. What's more, it should be stored at 0-6°C. In addition, it is the chief ingredient of the bile of carnivorous animals. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is used as a cholagogue and cholerectic.

The physical properties of Sodium taurocholate are as following: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.38; (4)ACD/LogD (pH 7.4): -3.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 110.75 Å².

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Avoid contact with skin and eyes; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)CCNC(=O)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]2[C@@H]([C@@]1([C@@H](C[C@H](O)CC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
(2)InChI: InChI=1/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1
(3)InChIKey: JAJWGJBVLPIOOH-PNCITGCKBN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LDLo	intravenous	110mg/kg (110mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926.

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Consensus Reports

Specification