Methyl 4-cyanobenzoate
TL;DR: Methyl 4-cyanobenzoate (CAS 1129-35-7) is a chemical compound with molecular formula C9H7NO2 and molecular weight 161.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-cyanobenzoate
Also Known As: Methyl 4-cyanobenzoate, 4-Cyanobenzoic acid methyl ester, Methyl p-cyanobenzoate, methyl4-cyanobenzoate, Benzoic acid, 4-cyano-, methyl ester
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 161.04768 |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
Chemical Identifiers
| CAS Number | 1129-35-7 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)C#N |
| InChIKey | KKZMIDYKRKGJHG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 4-cyanobenzoate (CAS 1129-35-7), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: methyl 4-cyanobenzoate.
Chemical Property Profile of Methyl 4-cyanobenzoate
Property Insights of Methyl 4-cyanobenzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-cyanobenzoate. With a topological polar surface area (TPSA) of 50.1 Ų, Methyl 4-cyanobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-cyanobenzoate has 0 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 Methyl 4-cyanobenzoate?
The CAS number of Methyl 4-cyanobenzoate is 1129-35-7.
What is the molecular formula of Methyl 4-cyanobenzoate?
The molecular formula of Methyl 4-cyanobenzoate is C9H7NO2.
What is the molecular weight of Methyl 4-cyanobenzoate?
The molecular weight of Methyl 4-cyanobenzoate is 161.05 g/mol.
Where can I buy Methyl 4-cyanobenzoate?
You can request a quote for Methyl 4-cyanobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 4-cyanobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 4-cyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.