Benzoic acid,3-cyano-2-fluoro
TL;DR: Benzoic acid,3-cyano-2-fluoro (CAS 21952-93-2) is a chemical compound with molecular formula C20H30O and molecular weight 286.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
Also Known As: Benzoic acid,3-cyano-2-fluoro, 3-Methylideneandrost-4-en-17-ol, (17, A)-3-methylideneandrost-4-en-17-ol, 3-Methylideneandrost-4-en-17beta-ol
| Molecular Formula | C20H30O |
|---|---|
| Molecular Weight | 286.23 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 20.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 286.22968 |
| Heavy Atoms | 21 |
| Complexity | 504.0 |
Chemical Identifiers
| CAS Number | 21952-93-2 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C)CC[C@]34C |
| InChIKey | XBIDKWMHMCYHQY-RABCQHRBSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid,3-cyano-2-fluoro (CAS 21952-93-2), with molecular formula C20H30O and molecular weight 286.23 g/mol. IUPAC: (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol.
Chemical Property Profile of Benzoic acid,3-cyano-2-fluoro
Property Insights of Benzoic acid,3-cyano-2-fluoro
The XLogP value of 4.7 indicates that Benzoic acid,3-cyano-2-fluoro is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 20.2 Ų, Benzoic acid,3-cyano-2-fluoro exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid,3-cyano-2-fluoro has 1 hydrogen bond donor(s) and 1 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 Benzoic acid,3-cyano-2-fluoro?
The CAS number of Benzoic acid,3-cyano-2-fluoro is 21952-93-2.
What is the molecular formula of Benzoic acid,3-cyano-2-fluoro?
The molecular formula of Benzoic acid,3-cyano-2-fluoro is C20H30O.
What is the molecular weight of Benzoic acid,3-cyano-2-fluoro?
The molecular weight of Benzoic acid,3-cyano-2-fluoro is 286.23 g/mol.
Where can I buy Benzoic acid,3-cyano-2-fluoro?
You can request a quote for Benzoic acid,3-cyano-2-fluoro directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid,3-cyano-2-fluoro?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid,3-cyano-2-fluoro and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.