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302-95-4

Basic Information
CAS No.: 302-95-4
Name: Sodium deoxycholate
Article Data: 2
Molecular Structure:
Molecular Structure of 302-95-4 (Sodium deoxycholate)
Formula: C24H39NaO4
Molecular Weight: 414.561
Synonyms: 5b-Cholan-24-oic acid, 3a,12a-dihydroxy-, monosodium salt (8CI);Deoxycholic acidmonosodium salt;Deoxycholic acid sodium salt;Desoxycholate sodium;Desoxycholic acid sodium salt;NSC 681065;Sodium 3a,12a-dihydroxy-5b-cholanate;Sodium 7-deoxycholate;Sodium deoxycholate;Sodium desoxycholate;Sodium Deoxycholic acid;
EINECS: 206-132-7
Density: 1.129 g/cm3
Melting Point: 357-365 °C
Boiling Point: 547.148 °C at 760 mmHg
Flash Point: 298.768 °C
Solubility: 330 g/L (15 °C) in water
Appearance: white to cream crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 22-37
Safety: 22
PSA: 80.59000
LogP: 3.14320
Synthetic route

insulin

302-95-4

sodium cholate

Conditions
ConditionsYield
In tetrahydrofuran
83-44-3

Deoxycholic acid

302-95-4

sodium cholate

Conditions
ConditionsYield
With disodium hydrogenphosphate; sodium hydroxide pH=8.3;
302-95-4

sodium cholate

13073-08-0

12α-hydroxy-3-oxochol-4-en-24-oic acid

Conditions
ConditionsYield
With Pseudomonas mendocina ECS10 In water at 28℃; for 24h; Microbiological reaction;95%
14285-56-4

iron(III)phthalocyanine chloride

302-95-4

sodium cholate

C32H16FeN8(1+)*C24H39O4(1-)

Conditions
ConditionsYield
In dichloromethane; water for 48h;92%
67-56-1

methanol

302-95-4

sodium cholate

3245-38-3

methyl deoxycholate

Conditions
ConditionsYield
With sulfuric acid for 3h; Heating;91%
302-95-4

sodium cholate

181058-08-2

1,3,5-tris(bromomethyl)-2,4,6-triethylbenzene

1359731-67-1

C87H138O12

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 75 - 80℃; Inert atmosphere;87%
875341-39-2

1-naphthylmethyl 3α,12α-bis(chloroacetyloxy)-5β-cholan-24-oate

302-95-4

sodium cholate

4-(3,12-bis-{[4-(3,12-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoyloxy]-acetoxy}-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid naphthalen-1-ylmethyl ester

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 60℃; for 7h;86%
302-95-4

sodium cholate

639-58-7

triphenyltin chloride

(R)-triphenylstannyl 4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Conditions
ConditionsYield
In toluene Inert atmosphere; Reflux;84.6%
18226-42-1

1,3,5-Tris(bromomethyl)benzene

302-95-4

sodium cholate

1359731-64-8

C81H126O12

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 75 - 80℃; Inert atmosphere;84%
1461-22-9

tributyltin chloride

302-95-4

sodium cholate

(R)-tributylstannyl 4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Conditions
ConditionsYield
In toluene Inert atmosphere; Reflux;83.9%
Downstream Products
3245-38-3
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Specification

The IUPAC name of Sodium deoxycholate is sodium (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoate. With the CAS registry number 302-95-4 and EINECS 206-132-7, it is also named as 3-alpha,12-alpha-Dihydroxy-5-beta-cholan-24-oic acid sodium salt. The product's categories are Bile Salts Detergents; Anionic; Detergents; Detergents A to Z; Steroids. It is white to cream crystalline powder which is a bile acid formed by bacterial action from cholate. What's more, it is used in the preparation of bacteria culture medium. Additionally, this chemical should be sealed in the container and stored in the cool and dry place at the normal temperature.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.946; (4)ACD/LogD (pH 7.4): 2.149; (5)ACD/BCF (pH 5.5): 374.136; (6)ACD/BCF (pH 7.4): 5.973; (7)ACD/KOC (pH 5.5): 1416.189; (8)ACD/KOC (pH 7.4): 22.61; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 77.76 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 109.65 cm3; (15)Molar Volume: 347.857 cm3; (16)Polarizability: 43.469×10-24 cm3; (17)Surface Tension: 46.016 dyne/cm; (18)Density: 1.129 g/cm3; (19)Flash Point: 298.768 °C; (20)Enthalpy of Vaporization: 95.005 kJ/mol; (21)Boiling Point: 547.148 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also very toxic in contact with skin. So people should not breathe dust.

People can use the following data to convert to the molecule structure. 
1. SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
2. InChI:InChI=1/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
3. InChIKey:KXGVEGMKQFWNSR-LLQZFEROBK

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 36mg/kg (36mg/kg) BEHAVIORAL: EXCITEMENT

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"
Eisei Shikenjo Hokoku. Bulletin of the Institute of Hygienic Sciences. Vol. (103), Pg. 29, 1985.
mouse LD50 intravenous 107mg/kg (107mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 90, Pg. 18, 1952.
mouse LD50 oral 1050mg/kg (1050mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE
Eisei Shikenjo Hokoku. Bulletin of the Institute of Hygienic Sciences. Vol. (103), Pg. 29, 1985.
mouse LD50 subcutaneous 815mg/kg (815mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 45, 1969.
rabbit LDLo intravenous 15mg/kg (15mg/kg) CARDIAC: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

BLOOD: OTHER CHANGES
Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926.
rat LD50 intraperitoneal 123mg/kg (123mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 45, 1969.
rat LD50 intravenous 150mg/kg (150mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 323, 1970.
rat LD50 oral 1370mg/kg (1370mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 45, 1969.
rat LD50 subcutaneous 2430mg/kg (2430mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 45, 1969.