3-氰基苯甲酸甲酯
TL;DR: 3-氰基苯甲酸甲酯 (CAS 13531-48-1) 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.
3-氰基苯甲酸甲酯
methyl 3-cyanobenzoate
Also Known As: methyl 3-cyanobenzoate, Methyl m-cyanobenzoate, 3-Cyanobenzoic acid methyl ester, Benzoic acid, 3-cyano-, methyl ester, methyl-3-cyanobenzoate
| Molecular Formula | C9H7NO2 |
|---|---|
| Molecular Weight | 161.05 g/mol |
| LogP | 1.8 |
| 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 | 216.0 |
Chemical Identifiers
| CAS Number | 13531-48-1 |
|---|---|
| SMILES | COC(=O)C1=CC=CC(=C1)C#N |
| InChIKey | XPBHWSMZTSSEJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氰基苯甲酸甲酯 (CAS 13531-48-1), with molecular formula C9H7NO2 and molecular weight 161.05 g/mol. IUPAC: methyl 3-cyanobenzoate.
Chemical Property Profile of 3-氰基苯甲酸甲酯
Property Insights of 3-氰基苯甲酸甲酯
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氰基苯甲酸甲酯. With a topological polar surface area (TPSA) of 50.1 Ų, 3-氰基苯甲酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氰基苯甲酸甲酯 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 3-氰基苯甲酸甲酯?
The CAS number of 3-氰基苯甲酸甲酯 is 13531-48-1.
What is the molecular formula of 3-氰基苯甲酸甲酯?
The molecular formula of 3-氰基苯甲酸甲酯 is C9H7NO2.
What is the molecular weight of 3-氰基苯甲酸甲酯?
The molecular weight of 3-氰基苯甲酸甲酯 is 161.05 g/mol.
Where can I buy 3-氰基苯甲酸甲酯?
You can request a quote for 3-氰基苯甲酸甲酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氰基苯甲酸甲酯?
Yes, KEHONG BIO provides custom synthesis services for 3-氰基苯甲酸甲酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.