Name: Sodium dehydrocholate
SKU: 145-41-5

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Basic Information

Molecular Structure:
CAS No.:	145-41-5
Name:	Sodium dehydrocholate

Formula:	C₂₄H₃₄O₅.Na
Molecular Weight:	424.513
Synonyms:	5b-Cholan-24-oic acid,3,7,12-trioxo-, sodium salt (8CI);Dehydrocholic acid sodium salt (6CI);Biliron;Biliton;Carachol;Decholin sodium;Decholin sodium salt;Dehydrocholatesodium;Dilabil sodium;Dycholium;Sodium 3,7,12-triketocholanate;Sodium3,7,12-trioxo-5b-cholanate;
EINECS:	205-652-1
Melting Point:	>300°C
Boiling Point:	581.5°C at 760mmHg
Flash Point:	319.5°C
Solubility:	H₂O: 0.1 M at 20 °C, clear, colorless
Appearance:	COA
Hazard Symbols:
Risk Codes:	22-37
Safety:	22-36
PSA:	91.34000
LogP:	2.73860

Synthetic route

: C34H50O10

: 87-91-2
diethyl (2R,3R)-tartrate

: 52718-49-7
3,7,12-trioxo-5β-cholan-24-oic acid ethyl ester

A: C28H35O10(3-)*3Na(1+)

B: 145-41-5
Biliton

C: 526-94-3, 868-18-8, 4504-50-1, 14475-11-7, 21106-15-0, 21348-52-7, 21595-79-9, 22476-77-3, 25817-08-7, 51307-92-7, 60131-40-0, 64183-71-7, 109175-69-1
sodium L-tartrate

Conditions

Conditions	Yield
With methanol; sodium hydroxide; water

...Expand

: 145-41-5
Biliton

: 517-33-9
7,12-dioxolitocholic acid

Conditions

Conditions	Yield
With phosphate buffer; 3α-HSDH from Pseudomonas paucimobilis; NAD; iso-butanol In water at 22℃; for 48h;	100%
With hydrogen; nickel In water at 30℃; for 2h; pH=8.8; ultrasound irradiation;	80%

: 1126206-31-2
triphenylsulfonium 2-(4-chlorobutyryloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

: 145-41-5
Biliton

: triphenylsulfonium 2-{4-[4-(10,13-dimethyl-3,7,12-trioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoyloxy]-butyryloxy}-1,1,3,3,3-pentafluoropropane-1-sulfonate

Conditions

Conditions	Yield
With sodium iodide In N,N-dimethyl-formamide at 80℃; for 11h;	50%

: 145-41-5
Biliton

A: 517-33-9
7,12-dioxolitocholic acid

B: 3615-35-8
3β-hydroxy-7,12-diketo-5β-cholan-24-oic acid

Conditions

Conditions	Yield
With malt extract; D-glucose; Collybia velutipes In water at 24℃; for 168h; Microbiological reaction;	A 40% B 20%

: 1126206-28-7
triphenylsulfonium 2-(2-chloroacetoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

: 145-41-5
Biliton

: triphenylsulfonium 2-{4-[4-(10,13-dimethyl-3,7,12-trioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoyloxy]-acetoxy}-1,1,3,3,3-pentafluoropropane-1-sulfonate

Conditions

Conditions	Yield
With sodium iodide In N,N-dimethyl-formamide at 90℃; for 15h;	24%

: 1005-24-9
1-methylnicotinamide chloride

: 145-41-5
Biliton

: C31H38N2O5

Conditions

Conditions	Yield
With potassium hydroxide for 12h; Ambient temperature;	16.6%

: 145-41-5
Biliton

: 114-07-8
erythromycin

: C37H67NO13*C24H34O5

Conditions

Conditions	Yield
With phosphate buffer pH=5.5; ion pair formation;

: 145-41-5
Biliton

: 10538-66-6
methyl 3α-hydroxy-7,12-dioxo-5β-cholan-24-oate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 40 percent / Collybia velutipes; glucose; malt extract / H2O / 168 h / 24 °C / Microbiological reaction 2: methanesulfonic acid; Na2SO4 / 0.03 h / Microwave irradiation View Scheme
Multi-step reaction with 2 steps 1: 80 percent / H2 / Raney nickel / H2O / 2 h / 30 °C / pH 8.8 / ultrasound irradiation 2: methanesulfonic acid; Na2SO4 / 0.03 h / Microwave irradiation View Scheme

: 145-41-5
Biliton

: 81847-12-3
methyl 3β-hydroxy-7,12-dioxo-5β-cholanate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 20 percent / Collybia velutipes; glucose; malt extract / H2O / 168 h / 24 °C / Microbiological reaction 2: methanesulfonic acid; Na2SO4 / 0.03 h / Microwave irradiation View Scheme

: C28H35O10(3-)*3Na(1+)

: 145-41-5
Biliton

A: C32H42O15

B: C32H42O15

C: 623552-24-9
C28H38O10

D: 81-23-2
dehydrocholic acid

Conditions

Conditions	Yield
With sulfuric acid; water In ethyl acetate pH=1 - 5;

...Expand

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Chemistry

IUPAC Name: Sodium 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Synonyms of Sodium dehydrocholate (CAS NO.145-41-5): 5-Beta-Cholan-24-oic acid, 3,7,12-trioxo-, monosodium salt ; 5-Beta-Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt ; Cholan-24-oic acid, 3,7,12-trioxo-, sodium salt, (5beta)-
Molecular Structure :
Molecular Formula: C₂₄H₃₃NaO₅
Molecular Weight: 424.51
CAS NO: 145-41-5
EINECS: 205-652-1
Flash Point: 319.5 °C
Enthalpy of Vaporization: 95 kJ/mol
Boiling Point: 581.5 °C at 760 mmHg
Vapour Pressure: 4.96E-15 mmHg at 25°C
Melting point: >300°C
Refractive index: 27 ° (C=5, H₂O)
Solubility: H₂O: 0.1 M at 20 °C, clear, colorless
H bond acceptors: 5
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 91.34 Å²
SMILES: [Na+].[O-]C(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)C(=O)C[C@H]1[C@H]3C(=O)C[C@@H]2CC(=O)CC[C@]12C
InChI: InChI=1/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1
InChIKey: FKJIJBSJQSMPTI-ALKJRUHFBQ
Std. InChI: InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1 Std. InChIKey: FKJIJBSJQSMPTI-CAOXKPNISA-M
Product Categories of Sodium dehydrocholate (CAS NO.145-41-5): Bile Acids;Biochemistry;Steroids

Uses

Sodium dehydrocholate (CAS NO.145-41-5) may help to reduce serum endotoxin of obstructive jaundice.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1480mg/kg (1480mg/kg)		Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 280, 1970.
mouse	LD50	intravenous	1100mg/kg (1100mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974.
mouse	LD50	oral	2150mg/kg (2150mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974.
mouse	LD50	subcutaneous	1350mg/kg (1350mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974.
rabbit	LDLo	intravenous	1gm/kg (1000mg/kg)	CARDIAC: OTHER CHANGES BLOOD: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES	Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926.
rat	LD50	intraperitoneal	1100mg/kg (1100mg/kg)		Chimica Therapeutica. Vol. 5, Pg. 188, 1970.
rat	LD50	intravenous	887mg/kg (887mg/kg)		Research Progress in Organic-Biological and Medicinal Chemistry. Vol. 2, Pg. 280, 1970.
rat	LD50	oral	3755mg/kg (3755mg/kg)		German Offenlegungsschrift Patent Document. Vol. 2630169,
rat	LD50	subcutaneous	2300mg/kg (2300mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT	Yonago Igaku Zasshi. Journal of the Yonago Medical Association. Vol. 25, Pg. 70, 1974.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Hazard Codes: Harmful Xn
Risk Statements: 22-37
R22: Harmful if swallowed.
R37: Irritating to respiratory system
Safety Statements: 22-36
S22: Do not breathe dust.
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: FZ2500000
F: 3-9

145-41-5

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Chemistry

Uses

Toxicity Data With Reference

Consensus Reports

Safety Profile