CAS No.566-76-7,1,3,5[10]-ESTRATRIENE-3,16ALPHA-DIOL-17-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	566-76-7
Name:	1,3,5[10]-ESTRATRIENE-3,16ALPHA-DIOL-17-ONE
Article Data:	1

Formula:	C₁₈H₂₂O₃
Molecular Weight:	286.371
Synonyms:	Estra-1,3,5(10)-trien-17-one,3,16a-dihydroxy- (8CI);16a-Hydroxyestrone;3,16a-Dihydroxy-1,3,5(10)-estratrien-17-one;Estra-1,3,5(10)-triene-3,16a-diol-17-one;
Density:	1.195g/cm³
Melting Point:	209-211°C
Boiling Point:	493.2 °C at 760 mmHg
Flash Point:	266.2 °C
Hazard Symbols:	Xn
Risk Codes:	40
Safety:	22-36
PSA:	57.53000
LogP:	2.78820

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Specification

The 16alpha-Hydroxyestrone, with CAS registry number 566-76-7, belongs to the following product categories: (1)Various Metabolites and Impurities; (2)Intermediates & Fine Chemicals; (3)Metabolites & Impurities; (4)Pharmaceuticals; (5)Steroids. It has the systematic name of (16α)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 34.17; (6)ACD/BCF (pH 7.4): 34.12; (7)ACD/KOC (pH 5.5): 435.91; (8)ACD/KOC (pH 7.4): 435.28; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 79.63 cm³; (15)Molar Volume: 229.1 cm³; (16)Polarizability: 31.57×10^-24cm³; (17)Surface Tension: 53.5 dyne/cm; (18)Enthalpy of Vaporization: 80.07 kJ/mol; (19)Vapour Pressure: 1.53E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 16alpha-Hydroxyestrone has linmited evidence of a carcinogenic effect. When use this chemical, do not breathe dust and wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4[C@]3(CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3C[C@H]4O)C
(2)InChI: InChI=1/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
(3)InChIKey: WPOCIZJTELRQMF-QFXBJFAPBV
(4)Std. InChI: InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
(5)Std. InChIKey: WPOCIZJTELRQMF-QFXBJFAPSA-N