Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate
TL;DR: Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate (CAS 38289-20-2) is a chemical compound with molecular formula C15H15NO3 and molecular weight 257.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate
Also Known As: Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate, methyl 5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate, Methyl5-cyano-2-oxo-5-phenylcyclohexanecarboxylate, 2-carbomethoxy-4-cyano-4-phenylcyclohexanone, methyl 5-cyano-5-phenyl-2-oxocyclohexanecarboxylate
| Molecular Formula | C15H15NO3 |
|---|---|
| Molecular Weight | 257.11 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 257.1052 |
| Heavy Atoms | 19 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 38289-20-2 |
|---|---|
| SMILES | COC(=O)C1CC(CCC1=O)(C#N)C2=CC=CC=C2 |
| InChIKey | JNUNIHDBRZOUMB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate (CAS 38289-20-2), with molecular formula C15H15NO3 and molecular weight 257.11 g/mol. IUPAC: methyl 5-cyano-2-oxo-5-phenylcyclohexane-1-carboxylate.
Chemical Property Profile of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate
Property Insights of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate. Following Lipinski's Rule of Five, Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate has 0 hydrogen bond donor(s) and 4 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 Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate?
The CAS number of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate is 38289-20-2.
What is the molecular formula of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate?
The molecular formula of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate is C15H15NO3.
What is the molecular weight of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate?
The molecular weight of Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate is 257.11 g/mol.
Where can I buy Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate?
You can request a quote for Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.