CAS No.5255-17-4,3BETA-HYDROXY-DELTA5-CHOLENIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5255-17-4
Name:	3BETA-HYDROXY-DELTA5-CHOLENIC ACID
Article Data:	20

Formula:	C₂₄H₃₈O₃
Molecular Weight:	374.564
Synonyms:	Chol-5-en-24-oicacid, 3b-hydroxy- (8CI);Chol-5-enicacid, 3b-hydroxy- (6CI,7CI);3b-Hydroxy-5-cholenic acid;3b-Hydroxychol-5-en-24-ic acid;3b-Hydroxychol-5-en-24-oic acid;3b-Hydroxychol-5-enoic acid;3b-Hydroxycholenoic acid;Cholenicacid;D5-3b-Hydroxycholenic acid;D5-Cholenic acid;
Density:	1.11 g/cm³
Melting Point:	232°C
Boiling Point:	522.8 °C at 760 mmHg
Flash Point:	284.1 °C
Appearance:	WHITE TO OFF-WHITE POWDER
Safety:	22-24/25
PSA:	57.53000
LogP:	5.42720

Synthetic route

: 19462-13-6
3β-acetoxy-5-cholenic acid

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol for 4h; Ambient temperature;	89.6%

: 20231-57-6
methyl 5-cholenoate

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
With water; lithium hydroxide In tetrahydrofuran Inert atmosphere;	80%

: 1184-20-9
methyl 3α,6α-ditosyloxy-5β-cholan-24-oate

: 127-08-2
potassium acetate

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
With N,N-dimethyl-formamide Erwaermen des Reaktionsprodukts mit methanol. KOH;

: 83-49-8
Hyodeoxycholic Acid

: 5255-17-4
3β-hydroxy-5-cholenoic acid

: 514-50-1
3β-acetoxy-5α,6β-dibromocholestane

A: 853-23-6
prasterone acetate

B: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
With chromium(VI) oxide; acetic acid Erwaermen des Reaktionsprodukts mit Zink-Pulver und Essigsaeure und Erwaermen des erhaltenen Reaktionsprodukts mit methanol. Kalilauge;
With chromium(VI) oxide; acetic acid Erwaermen des Reaktionsprodukts mit Zink-Pulver und Essigsaeure und Erwaermen des erhaltenen Reaktionsprodukts mit wss. Natronlauge;

: 111823-89-3
3β-hydroxy-24-nor-chol-5-ene-23,23-dicarboxylic acid

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
at 200℃;

hyodeoxycholic acid-derivative: hyodeoxycholic acid-derivative

: 5255-17-4
3β-hydroxy-5-cholenoic acid

: 2868-48-6
methyl hyodeoxycholate

A: 5255-17-4
3β-hydroxy-5-cholenoic acid

B: 4-(10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-pentanoic acid

Conditions

Conditions	Yield
Stage #1: methyl hyodeoxycholate With pyridine; p-toluenesulfonyl chloride Stage #2: With potassium acetate In N,N-dimethyl-formamide at 110℃; Stage #3: With potassium hydroxide In methanol at 110℃;

: 86476-29-1
3β-acetoxy-Δ5-cholenic aldehyde

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 74.2 percent / chromic acid / tetrahydrofuran / 0.17 h / 0 °C 2: 89.6 percent / NaOH (10percent) / methanol / 4 h / Ambient temperature View Scheme

: 86476-21-3
24,24-ethylenedioxy-Δ5-chol-3β,20-diol

: 5255-17-4
3β-hydroxy-5-cholenoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 94.1 percent / pyridine / 14 h / Ambient temperature 2: 88.5 percent / phosphoryl chloride / pyridine / 16 h / Ambient temperature 3: 96.8 percent / H2 / PtO2 / ethanol / 3 h / Ambient temperature 4: 91.7 percent / HCl (10percent) / acetone / 3 h / Ambient temperature 5: 74.2 percent / chromic acid / tetrahydrofuran / 0.17 h / 0 °C 6: 89.6 percent / NaOH (10percent) / methanol / 4 h / Ambient temperature View Scheme

Yield

Multi-step reaction with 6 steps
1: 94.1 percent / pyridine / 14 h / Ambient temperature
2: 88.5 percent / phosphoryl chloride / pyridine / 16 h / Ambient temperature
3: 96.8 percent / H2 / PtO2 / ethanol / 3 h / Ambient temperature
4: 91.7 percent / HCl (10percent) / acetone / 3 h / Ambient temperature
5: 74.2 percent / chromic acid / tetrahydrofuran / 0.17 h / 0 °C
6: 89.6 percent / NaOH (10percent) / methanol / 4 h / Ambient temperature
View Scheme

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Specification

The Chol-5-en-24-oic acid,3-hydroxy-, (3b)-, with CAS registry number 5255-17-4, belongs to the following product categories: (1)Bile Acids; (2)Biochemistry; (3)Steroids. It has the systematic name of (3β)-3-hydroxychol-5-en-24-oic acid. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of Chol-5-en-24-oic acid,3-hydroxy-, (3b)-: (1)ACD/LogP: 6.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.52; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 5908.29; (6)ACD/BCF (pH 7.4): 94.39; (7)ACD/KOC (pH 5.5): 10227.82; (8)ACD/KOC (pH 7.4): 163.4; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 107.75 cm³; (15)Molar Volume: 336.5 cm³; (16)Polarizability: 42.71×10^-24cm³; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 284.1 °C; (20)Enthalpy of Vaporization: 91.63 kJ/mol; (21)Boiling Point: 522.8 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC[C@@H](C)[C@H]2CC[C@H]1[C@H]3[C@H](CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](O)CC4)C
(2)InChI: InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
(3)InChIKey: HIAJCGFYHIANNA-QIZZZRFXBQ
(4)Std. InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1
(5)Std. InChIKey: HIAJCGFYHIANNA-QIZZZRFXSA-N