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16a,17a-Epoxyprogesterone

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Name

16a,17a-Epoxyprogesterone

EINECS 214-147-5
CAS No. 1097-51-4 Density 1.18 g/cm3
PSA 46.67000 LogP 3.85480
Solubility N/A Melting Point 128 to 132oC
Formula C21H28O3 Boiling Point 466.9 °C at 760 mmHg
Molecular Weight 328.452 Flash Point 204.4 °C
Transport Information N/A Appearance white crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1097-51-4 (16a,17a-Epoxyprogesterone) Hazard Symbols N/A
Synonyms

Pregn-4-ene-3,20-dione,16a,17-epoxy- (8CI);Progesterone,16a,17-epoxy- (6CI);16a,17-Epoxypregn-4-ene-3,20-dione;16a,17-Epoxyprogesterone;16a,17a-Epoxy-4-pregnene-3,20-dione;16a,17a-Oxidopregn-4-ene-3,20-dione;16a,17a-Oxidoprogesterone;NSC 18315;16a,17a-Epoxy Progesterone;

Article Data 15

16a,17a-Epoxyprogesterone Specification

The systematic name of this product (16alpha)-16,17-epoxypregn-4-ene-3,20-dione  CAS Registry Number 1097-51-4, it is also named as 16-alpha,17-Epoxypregn-4-ene-3,20-dione ; 16alpha,17-Epoxypregn-4-ene-3,20-dione ; Pregn-4-ene-3,20-dione, 16-alpha,17-epoxy . 

The Pregn-4-ene-3,20-dione,16,17-epoxy-, (16a)- is white crystalline powder which is odorless. It is slightly soluble in hexanol , methanol and toluene . This product should be stored at the temperature of -20°C. The product's categories are biochemistry and steroids. It is used as intermediates of cortisone acetate, hydrocortisone, megestrol acetate, progesterone and other drugs.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.73 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.73 ; (4)ACD/LogD (pH 7.4): 2.73 ; (5)ACD/BCF (pH 5.5): 70.32 ; (6)ACD/BCF (pH 7.4): 70.32 ; (7)ACD/KOC (pH 5.5): 730.76 ; (8)ACD/KOC (pH 7.4): 730.76 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.569 ; (13)Molar Refractivity: 90.66 cm3 ; (14)Molar Volume: 276.6 cm3 ; (15)Polarizability: 35.94×10-24 cm3 ; (16)Surface Tension: 45.6 dyne/cm ; (17)Enthalpy of Vaporization: 72.88 kJ/mol ; (18)Vapour Pressure: 6.82E-09 mmHg at 25°C ; (19)Rotatable Bond Count: 1 ; (20)Tautomer Count: 10 ; (21)Exact Mass: 328.203845 ; (22)MonoIsotopic Mass: 328.203845 ; (23)Topological Polar Surface Area: 46.7 ; (24)Heavy Atom Count: 24.

People can use the following data to convert to the molecule structure. SMILES: O=C(C)[C@]25O[C@@H]5C[C@H]1[C@H]4[C@H](CC[C@@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C; InChI: InChI=1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1.

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