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Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(4-methyl-1-piperazinyl)-, monohydrochloride, (11b)- (9CI)

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Name

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(4-methyl-1-piperazinyl)-, monohydrochloride, (11b)- (9CI)

EINECS 200-475-6
CAS No. 60-39-9 Density N/A
PSA 81.08000 LogP 2.49050
Solubility N/A Melting Point N/A
Formula C26H39ClN2O4 Boiling Point 614 °C at 760 mmHg
Molecular Weight 479.05 Flash Point 325.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 60-39-9 (11beta,17-dihydroxy-21-(4-methyl-1-piperazinyl)pregna-1,4-diene-3,20-dione monohydrochloride) Hazard Symbols N/A
Synonyms

Pregna-1,4-diene-3,20-dione,11b,17-dihydroxy-21-(4-methyl-1-piperazinyl)-,monohydrochloride (8CI);Depersolon;Depersolone;Mazipredone hydrochloride;(11β)-11,17-Dihydroxy-21-(4-methylpiperazin-1-yl)pregna-1,4-diene-3,20-dione hydrochloride (1:1);

 

Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(4-methyl-1-piperazinyl)-, monohydrochloride, (11b)- (9CI) Specification

The CAS registry number of Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(4-methyl-1-piperazinyl)-, monohydrochloride, (11b)- (9Cl) is 60-39-9. Its EINECS registry number is 200-475-6. The IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(4-methylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one hydrochloride. In addition, the molecular formula is C26H39ClN2O4 and the molecular weight is 479.05. What's more, it should be stored in a cool and dry place.

Physical properties about Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(4-methyl-1-piperazinyl)-, monohydrochloride, (11b)- (9Cl) are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.76; (7)ACD/KOC (pH 5.5): 1.54; (8)ACD/KOC (pH 7.4): 68.77; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 59.08 Å2; (13)Flash Point: 325.1 °C; (14)Enthalpy of Vaporization: 104.48 kJ/mol; (15)Boiling Point: 614 °C at 760 mmHg; (16)Vapour Pressure: 1.22E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C\1\C=C/[C@]2(/C(=C/1)CC[C@@H]5[C@@H]2[C@@H](O)C[C@@]4(C)[C@H]5CC[C@]4(O)C(=O)CN3CCN(C)CC3)C
(2)InChI: InChI=1/C26H38N2O4.ClH/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28;/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3;1H/t19-,20-,21-,23+,24-,25-,26-;/m0./s1
(3)InChIKey: OHMBNBZVSGNWEE-HEBJBRBZBW

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