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| CAS No.: | 84869-30-7 |
|---|---|
| Name: | 21-Amino-17-hydroxyprogesterone hydrochloride |
| Molecular Structure: | |
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| Formula: | C21H32ClNO3 |
| Molecular Weight: | 381.94 |
| Synonyms: | 21-Amino-17-hydroxyprogesteronehydrochloride;Pregn-4-ene-3,20-dione, 21-amino-17-hydroxy-, hydrochloride; |
| Boiling Point: | 512.7 °C at 760 mmHg |
| Flash Point: | 263.9 °C |
| PSA: | 80.39000 |
| LogP: | 4.27950 |
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Specification
The 21-Amino-17-hydroxyprogesterone hydrochloride, with the CAS registry number 84869-30-7, is also known as Pregn-4-ene-3,20-dione, 21-amino-17-hydroxy-, hydrochloride. This chemical's molecular formula is C21H32ClNO3 and molecular weight is 381.94. What's more, its systematic name is called 21-Amino-17-hydroxypregn-4-ene-3,20-dione hydrochloride (1:1).
Physical properties about 21-Amino-17-hydroxyprogesterone hydrochloride are: (1)ACD/LogP: 2.448; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 27.67; (7)ACD/KOC (pH 5.5): 11.96; (8)ACD/KOC (pH 7.4): 331.27; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Flash Point: 263.9 °C; (14)Enthalpy of Vaporization: 90.25 kJ/mol; (15)Boiling Point: 512.7 °C at 760 mmHg; (16)Vapour Pressure: 1.17E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](O)(C(=O)CN)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2) InChI: InChI=1S/C21H31NO3.ClH/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22;/h11,15-17,25H,3-10,12,22H2,1-2H3;1H/t15-,16+,17+,19+,20+,21+;/m1./s1
(3) InChIKey: VVHIFFRVNVWIOK-CBJHTUOLSA-N