12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
TL;DR: 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione (CAS 7331-21-7) is a chemical compound with molecular formula C22H31ClO3 and molecular weight 378.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9S,10R,12R,13S,14S,17S)-17-acetyl-12-(chloromethyl)-12-hydroxy-10,13-dimethyl-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Also Known As: 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione, J2.790.722I, 12-(Chloromethyl)-12-hydroxypregn-4-ene-3,20-dione, 12, A-(chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
| Molecular Formula | C22H31ClO3 |
|---|---|
| Molecular Weight | 378.20 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 378.19617 |
| Heavy Atoms | 26 |
| Complexity | 685.0 |
Chemical Identifiers
| CAS Number | 7331-21-7 |
|---|---|
| SMILES | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@](C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)(CCl)O)C |
| InChIKey | LSUMZADQUYYJTQ-VUIPWDCGSA-N |
Product Overview
12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione (CAS 7331-21-7), with molecular formula C22H31ClO3 and molecular weight 378.20 g/mol. IUPAC: (8R,9S,10R,12R,13S,14S,17S)-17-acetyl-12-(chloromethyl)-12-hydroxy-10,13-dimethyl-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
Chemical Property Profile of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
Property Insights of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione. With a topological polar surface area (TPSA) of 54.4 Ų, 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione?
The CAS number of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione is 7331-21-7.
What is the molecular formula of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione?
The molecular formula of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione is C22H31ClO3.
What is the molecular weight of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione?
The molecular weight of 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione is 378.20 g/mol.
Where can I buy 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione?
You can request a quote for 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione?
Yes, KEHONG BIO provides custom synthesis services for 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-3,20-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.