CAS No.83-44-3,Cholan-24-oic acid,3,12-dihydroxy-, (3a,5b,12a)- Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	83-44-3
Name:	Cholan-24-oic acid,3,12-dihydroxy-, (3a,5b,12a)-
Article Data:	40
Cas Database

Formula:	C₂₄H₄₀O₄
Molecular Weight:	392.579
Synonyms:	5b-Cholan-24-oic acid, 3a,12a-dihydroxy- (8CI);17b-[1-Methyl-3-carboxypropyl]-etiocholane-3a,12a-diol;3a,12a-Dihydroxy-5b-cholan-24-oic acid;3a,12a-Dihydroxy-5b-cholanic acid;3a,12a-Dihydroxy-5b-cholanoicacid;3a,12a-Dihydroxycholanic acid;5b-Cholanic acid-3a,12a-diol;5b-Deoxycholicacid;7-Deoxycholic acid;Cholerebic;Cholic acid, deoxy-;Cholorebic;Degalol;Droxolan;NSC 8797;Pyrochol;Septochol;(3a,5b,12a)-3,12-Dihydroxy-5-cholan-24-oic Acid;(3α,5β,12α)-3,12-dihydroxycholan-24-oic acid;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;17b-(1-Methyl-3-carboxypropyl)etiocholane-3a,12a-diol;5b-Cholanic acid-3a,12a-diol;5b-Deoxycholic acid;
EINECS:	201-478-5
Density:	1.129 g/cm³
Melting Point:	171-174 °C(lit.)
Boiling Point:	547.148 °C at 760 mmHg
Flash Point:	298.768 °C
Solubility:	0.24 g/L (15 ºC)
Appearance:	white powder
Hazard Symbols:	Xn
Risk Codes:	36/37/38-37-20/21/22
Safety:	26-36-37/39-22
Transport Information:	N/A
PSA:	77.76000
LogP:	4.47790

Synthetic route

: 27240-83-1
methyl 3α-acetoxy-12α-hydroxy-5β-cholan-24-oate

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
Stage #1: methyl 3α-acetoxy-12α-hydroxy-5β-cholan-24-oate With water; sodium hydroxide In tetrahydrofuran; methanol at 25 - 35℃; for 4h; Stage #2: With hydrogenchloride In water pH=1 - 2; Product distribution / selectivity;	99%
With water; sodium hydroxide In tetrahydrofuran; methanol at 0 - 35℃; for 4h; Reagent/catalyst; Time; Temperature; Concentration;	99%
With lithium hydroxide In tetrahydrofuran; methanol; water at 50℃;	91%
Stage #1: methyl 3α-acetoxy-12α-hydroxy-5β-cholan-24-oate With sodium hydroxide In tetrahydrofuran; methanol at 20℃; for 20h; Stage #2: With hydrogenchloride; water In 2-methyltetrahydrofuran pH=1.7 - 2; Purification / work up;

: 3245-38-3
methyl deoxycholate

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
Stage #1: methyl deoxycholate With water; lithium hydroxide In tetrahydrofuran at 20℃; Stage #2: With ammonium chloride In tetrahydrofuran; water; ethyl acetate	94.3%
With lithium hydroxide In tetrahydrofuran; water at 20℃;	94.3%

: 28050-47-7
3α-hydroxy-12-oxo-5β-cholan-24-oic acid methyl ester

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With water; lithium hydroxide In tetrahydrofuran at 20℃; for 3h;	94.3%

: 5969-28-8
3α-benzoyloxy-12α-hydroxy-5β-cholane-24-ic acid methyl ester

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With water; sodium hydroxide In tetrahydrofuran; methanol at 20 - 30℃; for 24h;	92%
With sodium hydroxide In tetrahydrofuran; methanol at 20 - 30℃; for 24h;	92 g

: 81-25-4
cholic acid

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With N-Bromosuccinimide; sodium hydrogencarbonate Erhitzen des Reaktionsprodukts mit Hydrazin und Kaliumhydroxid in Triaethylenglykol bis auf 200grad;
With potassium chromate; sodium acetate; acetic acid Erhitzen des Reaktionsprodukts mit Hydrazin-hydrat und aethanol. Natriumaethylat auf 200grad;
Multi-step reaction with 3 steps 1: sulfuric acid / 5 h / 20 °C 2: sulfuric acid; sodium bromide; sodium bromate / butan-1-ol; dichloromethane; water / 4 h / 7 - 12 °C 3: hydrazine hydrate; potassium hydroxide / ethylene glycol / 9 h / 120 - 170 °C View Scheme

: 3α.12α-diacetoxy-7-semicarbazono-5β-cholanoic acid-(24)-methyl ester

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With sodium ethanolate; hydrazine hydrate at 200℃;
With sodium methylate at 180℃;

: 28050-47-7
3α-hydroxy-12-oxo-5β-cholan-24-oic acid methyl ester

A: 570-62-7
Lagodeoxycholic acid

B: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With sodium hydroxide; nickel Hydrogenation;

: 21066-20-6
methyl 7-dehydrocholate diacetate (methyl 3α,12α-diacetoxy-7-oxo-5β-cholan-24-oate)

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With acetic anhydride; toluene-4-sulfonic acid Hydrieren des Reaktionsprodukts an Platin in Essigsaeure;

: 3α,12α-dinitroxy-7-oxo-5β-cholan-24-oic acid

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With sodium ethanolate; hydrazine

: 72504-58-6
Desoxycholsaeure-3-β-D-glucoronid

: 83-44-3
Deoxycholic acid

Conditions

Conditions	Yield
With glucuronidase for 1h; Kinetics; pH = 6;

Raw Materials

434-13-9

67-56-1

81-25-4

Downstream Products

434-13-9

516-50-7

513-49-5

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Deoxycholic acid, with the CAS registry number 83-44-3 and EINECS registry number 201-478-5, has the systematic name of (3α,5β,12α)-3,12-dihydroxycholan-24-oic acid. It is also known as deoxycholate, cholanoic acid, and 3α,12α-dihydroxy-5β-cholanate. It is a kind of white powder. And the molecular formula of this chemical is C₂₄H₄₀O₄. In addition, when pure, it comes in a white to off-white crystalline powder form.

The physical properties of Deoxycholic acid are as following: (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^-24cm³; (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.

Preparation and uses of Deoxycholic acid: It is one of the secondary bile acids, which are metabolic byproducts of intestinal bacteria. And it is usually conjugated with glycine or taurine. It also acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent. In addition, it is used as a mild detergent for the isolation of membrane associated proteins. Besides, the sodium salt of deoxycholic acid - sodium deoxycholate, is often used as a biological detergent to lyse cells and solubilise cellular and membrane components.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing; Wear suitable gloves and eye/face protection; In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular 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 toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	130mg/kg (130mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 323, 1970.
mouse	LD50	oral	1gm/kg (1000mg/kg)		Nara Igaku Zasshi. Journal of the Nara Medical Association. Vol. 33, Pg. 71, 1982.
rabbit	LDLo	intravenous	2gm/kg (2000mg/kg)		Zeitschrift fuer die Gesamte Experimentelle Medizin. Vol. 52, Pg. 779, 1926.
rat	LD50	oral	1gm/kg (1000mg/kg)	BEHAVIORAL: FOOD INTAKE (ANIMAL)	Nara Igaku Zasshi. Journal of the Nara Medical Association. Vol. 33, Pg. 71, 1982.

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