CAS No.516-54-1,ALLOPREGNAN-3ALPHA-OL-20-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	516-54-1
Name:	ALLOPREGNAN-3ALPHA-OL-20-ONE
Article Data:	12

Formula:	C₂₁H₃₄O₂
Molecular Weight:	318.5
Synonyms:	5a-Pregnan-20-one, 3a-hydroxy- (6CI,8CI);(+)-3a-Hydroxy-5a-pregnan-20-one;(3a)-Allopregnanolone;(3a,5a)-3-Hydroxypregnan-20-one;3a,5a-Pregnanolone;3a,5a-THP;3a,5a-Tetrahydroprogesterone;3a-Hydroxy-5a-dihydroprogesterone;3a-Hydroxy-5a-pregnan-20-one;3a-Hydroxy-5a-pregnane-20-one;5a-Pregnane-3a-ol-20-one;Allopregnan-3a-ol-20-one;Allopregnanolone;Allotetrahydroprogesterone;
Density:	1.053g/cm³
Melting Point:	176-178°
Boiling Point:	431.2°Cat760mmHg
Flash Point:	183.9°C
Solubility:	chloroform: 20 mg/mL, clear, colorless
Safety:	22-24/25
PSA:	37.30000
LogP:	4.59520

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Specification

The 5alpha-Pregnan-3alpha-ol-20-one, its cas register number is 516-54-1. It also can be called as 5-alpha-Pregnan-20-one, 3-alpha-hydroxy- and the IUPAC name about this chemical is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 5alpha-Pregnan-3alpha-ol-20-one are: (1)ACD/LogP: 4.89; (2)ACD/LogD (pH 5.5): 4.89; (3)ACD/LogD (pH 7.4): 4.89; (4)ACD/BCF (pH 5.5): 3071.58; (5)ACD/BCF (pH 7.4): 3071.58; (6)ACD/KOC (pH 5.5): 10910.6; (7)ACD/KOC (pH 7.4): 10910.6; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3Å²; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 92.57 cm³; (14)Molar Volume: 302.3 cm³; (15)Polarizability: 36.69x10^-24cm³; (16)Surface Tension: 39 dyne/cm; (17)Enthalpy of Vaporization: 79.29 kJ/mol; (18)Vapour Pressure: 3.05E-09 mmHg at 25°C

When you are using this chemical, please be cautious, you need not breathe dust and remeber avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
(2)Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
(3)InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
(4)InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LDLo	intravenous	20mg/kg (20mg/kg)	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rabbit	LDLo	unreported	7mg/kg (7mg/kg)	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.
rat	LDLo	intravenous	15mg/kg (15mg/kg)	Journal of Medicinal Chemistry. Vol. 11, Pg. 117, 1968.