Product Name

  • Name

    Sodium taurocholate

  • EINECS 205-653-7
  • CAS No. 145-42-6
  • Article Data3
  • CAS DataBase
  • Density 1.177 g/cm3(Temp: 22.5 °C)
  • Solubility 0.5 M in water at 20 °C
  • Melting Point 230 °C
  • Formula C26H44NaO7S
  • Boiling Point
  • Molecular Weight 537.694
  • Flash Point 9℃
  • Transport Information
  • Appearance White powder.
  • Safety 26-36/37/39-24/25
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 145-42-6 (Sodium taurocholate)
  • Hazard Symbols
  • 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;
  • PSA 155.37000
  • LogP 3.49720

Synthetic route

Tau
107-35-7

Tau

cholic acid
81-25-4

cholic acid

sodium taurocholate
145-42-6

sodium taurocholate

Conditions
ConditionsYield
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%
2-[carbamimidoyl(methyl)amino]acetic acid hydrochloride
17050-09-8

2-[carbamimidoyl(methyl)amino]acetic acid hydrochloride

sodium taurocholate
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

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
ConditionsYield
In ethanol at 50℃; for 4h;97%
ethyl 2-(3-methylguanidino)acetate hydrochloride
15366-32-2

ethyl 2-(3-methylguanidino)acetate hydrochloride

sodium taurocholate
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

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
ConditionsYield
In ethanol at 50℃; for 4h;95%
sodium taurocholate
145-42-6

sodium taurocholate

N-nitrosotaurochoic acid
82660-96-6

N-nitrosotaurochoic acid

Conditions
ConditionsYield
With sodium acetate; nitrosylchloride In acetic acid at 10 - 15℃; for 1h;72%
metformin hydrochloride
1115-70-4

metformin hydrochloride

sodium taurocholate
145-42-6

sodium taurocholate

tauro-CA-metformin complex

tauro-CA-metformin complex

Conditions
ConditionsYield
In methanol at 20℃;72%
sodium taurocholate
145-42-6

sodium taurocholate

A

Tau
107-35-7

Tau

B

cholic acid
81-25-4

cholic 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.
sodium taurocholate
145-42-6

sodium taurocholate

7-ketodeoxycholic acid
911-40-0

7-ketodeoxycholic 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: 8 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C
View Scheme
sodium taurocholate
145-42-6

sodium taurocholate

ursocholic acid
2955-27-3

ursocholic 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: 80 percent / Sepharose-CL6B; 7β-hydroxysteroid dehydrogenase; TEA / NAD(+) / H2O / 120 h / 20 °C
View Scheme
N,N’-ethylenebismethacrylamide
6117-25-5

N,N’-ethylenebismethacrylamide

sodium taurocholate
145-42-6

sodium taurocholate

2-aminoethylmethacrylate hydrochloride

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
ConditionsYield
With potassium persulfate In water at 65℃; for 18.5h; Product distribution / selectivity;
...Expand
sodium taurocholate
145-42-6

sodium taurocholate

β‐cyclodextrin
7585-39-9

β‐cyclodextrin

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

C26H44NO7S(1-)*C42H70O35*Na(1+)

Conditions
ConditionsYield
In water at 25℃; pH=7; Thermodynamic data; Concentration; phosphate buffer;
sodium taurocholate
145-42-6

sodium taurocholate

tert-butyl alcohol
75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
In water
sodium taurocholate
145-42-6

sodium taurocholate

novantrone
70476-82-3

novantrone

2C26H45NO7S*C22H28N4O6

2C26H45NO7S*C22H28N4O6

Conditions
ConditionsYield
In aq. phosphate buffer at 49.99℃; pH=7.4;

Sodium taurocholate Consensus Reports

Reported in EPA TSCA Inventory.

Sodium taurocholate 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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