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| CAS No.: | 94535-16-7 |
|---|---|
| Name: | 3-Methylether-estradiol |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C19H26O2 |
| Molecular Weight: | 286.414 |
| Synonyms: | 3-Methylether-estradiol;3-Methoxyestra-1,3,5(10)-trien-17-ol;17β-Estradiol 3-methyl ether;17β-Hydroxy-3-methoxy-estra-1,3,5(10)-triene (8β,9β,14α); |
| Density: | 1.109 g/cm3 |
| Boiling Point: | 428.839 °C at 760 mmHg |
| Flash Point: | 187.92 °C |
| PSA: | 29.46000 |
| LogP: | 3.91220 |
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Specification
The Estra-1,3,5(10)-trien-17-ol,3-methoxy- (7CI,9CI), with the CAS registry number 94535-16-7, is also known as 3-Methylether-estradiol. This chemical's molecular formula is C19H26O2 and molecular weight is 286.41. What's more, its systematic name is 3-Methoxyestra-1,3,5(10)-trien-17-ol. Its classification codes are: Hormone; Reproductive Effect.
Physical properties of Estra-1,3,5(10)-trien-17-ol,3-methoxy- (7CI,9CI) are: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.78; (4)ACD/LogD (pH 7.4): 4.78; (5)ACD/BCF (pH 5.5): 2539.32; (6)ACD/BCF (pH 7.4): 2539.32; (7)ACD/KOC (pH 5.5): 9521.22; (8)ACD/KOC (pH 7.4): 9521.22; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 84.3 cm3; (15)Molar Volume: 258.2 cm3; (16)Polarizability: 33.42×10-24 cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.109 g/cm3; (19)Flash Point: 187.9 °C; (20)Enthalpy of Vaporization: 72.11 kJ/mol; (21)Boiling Point: 428.8 °C at 760 mmHg; (22)Vapour Pressure: 4.07E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O(c1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C)C
(2)InChI: InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3
(3)InChIKey: ULAADVBNYHGIBP-UHFFFAOYSA-N