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| CAS No.: | 571-92-6 |
|---|---|
| Name: | 6-KETOESTRADIOL |
| Molecular Structure: | |
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| Formula: | C18H22O3 |
| Molecular Weight: | 286.371 |
| Synonyms: | Estra-1,3,5(10)-trien-6-one,3,17b-dihydroxy- (8CI);1,3,5(10)-Estratrien-3,17b-diol-6-one;3,17b-Dihydroxyestra-1,3,5(10)-trien-6-one;6-Ketoestradiol;6-Oxo-17b-estradiol;6-Oxoestradiol;6-keto-17b-Estradiol;NSC 147966; |
| Density: | 1.249g/cm3 |
| Melting Point: | 281-283°C |
| Boiling Point: | 478.9°Cat760mmHg |
| Flash Point: | 257.5°C |
| Safety: | 22-24/25 |
| PSA: | 57.53000 |
| LogP: | 3.24940 |
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Specification
The 6-Ketoestradiol with the cas number 571-92-6 is also called Estra-1,3,5(10)-trien-6-one,3,17-dihydroxy-, (17b)-. The IUPAC name is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one. Its molecular formula is C18H22O3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.3; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 189.9; (6)ACD/BCF (pH 7.4): 187.89; (7)ACD/KOC (pH 5.5): 1487.86; (8)ACD/KOC (pH 7.4): 1472.13; (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: 78.27 kJ/mol; (19)Vapour Pressure: 5.59×10-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c1cc(O)ccc1[C@H]2CC[C@@]4([C@@H](O)CC[C@H]4[C@@H]2C3)C
(2)InChI: InChI=1/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3/t12-,13-,15+,17+,18+/m1/s1
(3)InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXBA