4-氧代-1-苯基环己腈
TL;DR: 4-氧代-1-苯基环己腈 (CAS 25115-74-6) is a chemical compound with molecular formula C13H13NO and molecular weight 199.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-氧代-1-苯基环己腈
4-oxo-1-phenylcyclohexane-1-carbonitrile
Also Known As: 4-Cyano-4-phenylcyclohexanone, 4-Oxo-1-phenylcyclohexanecarbonitrile, 4-oxo-1-phenylcyclohexane-1-carbonitrile, Cyclohexanecarbonitrile, 4-oxo-1-phenyl-, 4-Oxo-1-phenylcyclohexanenitrile
| Molecular Formula | C13H13NO |
|---|---|
| Molecular Weight | 199.10 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 199.09972 |
| Heavy Atoms | 15 |
| Complexity | 283.0 |
Chemical Identifiers
| CAS Number | 25115-74-6 |
|---|---|
| SMILES | C1CC(CCC1=O)(C#N)C2=CC=CC=C2 |
| InChIKey | GKXOABVSZWCJJK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-氧代-1-苯基环己腈 (CAS 25115-74-6), with molecular formula C13H13NO and molecular weight 199.10 g/mol. IUPAC: 4-oxo-1-phenylcyclohexane-1-carbonitrile.
Chemical Property Profile of 4-氧代-1-苯基环己腈
Property Insights of 4-氧代-1-苯基环己腈
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-氧代-1-苯基环己腈. With a topological polar surface area (TPSA) of 40.9 Ų, 4-氧代-1-苯基环己腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-氧代-1-苯基环己腈 has 0 hydrogen bond donor(s) and 2 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 4-氧代-1-苯基环己腈?
The CAS number of 4-氧代-1-苯基环己腈 is 25115-74-6.
What is the molecular formula of 4-氧代-1-苯基环己腈?
The molecular formula of 4-氧代-1-苯基环己腈 is C13H13NO.
What is the molecular weight of 4-氧代-1-苯基环己腈?
The molecular weight of 4-氧代-1-苯基环己腈 is 199.10 g/mol.
Where can I buy 4-氧代-1-苯基环己腈?
You can request a quote for 4-氧代-1-苯基环己腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-氧代-1-苯基环己腈?
Yes, KEHONG BIO provides custom synthesis services for 4-氧代-1-苯基环己腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.