Name: Sodium deoxycholate
SKU: 302-95-4

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Basic Information

Molecular Structure:
CAS No.:	302-95-4
Name:	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:	Xn
Risk Codes:	22-37
Safety:	22
PSA:	80.59000
LogP:	3.14320

Synthetic route

: insulin

: 302-95-4
sodium cholate

Conditions

Conditions	Yield
In tetrahydrofuran

: 83-44-3
Deoxycholic acid

: 302-95-4
sodium cholate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In dichloromethane; water for 48h;	92%

: 67-56-1
methanol

: 302-95-4
sodium cholate

: 3245-38-3
methyl deoxycholate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In toluene Inert atmosphere; Reflux;	83.9%

Downstream Products

3245-38-3

Total:180 Page 1 of 5 1 2 3 4 5 Next>>

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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.

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