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| CAS No.: | 302-76-1 |
|---|---|
| Name: | 17-alpha-methyloestradiol-17-beta |
| Molecular Structure: | |
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| Formula: | C19H26O2 |
| Molecular Weight: | 286.414 |
| Synonyms: | Estra-1,3,5(10)-triene-3,17b-diol, 17-methyl- (7CI,8CI);Estradiol, 17-methyl- (6CI);17-Methyl-1,3,5(10)-estratriene-3,17b-diol;17-Methylestradiol;17a-Methyl-1,3,5(10)-estratriene-3,17b-diol;17a-Methylestradiol;Methylestradiol;NSC 52245; |
| EINECS: | 206-128-5 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 215-216℃ |
| Boiling Point: | 444.8 °C at 760 mmHg |
| Flash Point: | 205.7 °C |
| PSA: | 40.46000 |
| LogP: | 3.99930 |
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Specification
The Estra-1,3,5(10)-triene-3,17-diol,17-methyl-, (17β)-, with the CAS registry number 302-76-1, is also known as Estra-1,3,5(10)-triene-3,17β-diol, 17-methyl-. Its EINECS registry number is 206-128-5. This chemical's molecular formula is C19H26O2 and molecular weight is 286.40854. Its systematic name is called (17β)-17-methylestra-1,3,5(10)-triene-3,17-diol.
Physical properties of Estra-1,3,5(10)-triene-3,17-diol,17-methyl-, (17β)-: (1)ACD/LogP: 4.67; (2)ACD/LogD (pH 5.5): 4.67; (3)ACD/LogD (pH 7.4): 4.67; (4)ACD/BCF (pH 5.5): 2091.53; (5)ACD/BCF (pH 7.4): 2088.82; (6)ACD/KOC (pH 5.5): 8286.73; (7)ACD/KOC (pH 7.4): 8275.98; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 84.12 cm3; (13)Molar Volume: 251 cm3; (14)Surface Tension: 47.5 dyne/cm; (15)Density: 1.14 g/cm3; (16)Flash Point: 205.7 °C; (17)Enthalpy of Vaporization: 74.06 kJ/mol; (18)Boiling Point: 444.8 °C at 760 mmHg; (19)Vapour Pressure: 1.08E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc4c(cc1)[C@H]3CC[C@]2([C@@H](CC[C@@]2(O)C)[C@@H]3CC4)C
(2)InChI: InChI=1/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
(3)InChIKey: JXQJDYXWHSVOEF-GFEQUFNTBM