3-氰基苯甲酸
TL;DR: 3-氰基苯甲酸 (CAS 1877-72-1) is a chemical compound with molecular formula C8H5NO2 and molecular weight 147.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-氰基苯甲酸
3-cyanobenzoic acid
Also Known As: 3-CYANOBENZOIC ACID, m-Cyanobenzoic acid, Benzoic acid, 3-cyano-, 3-Carboxybenzonitrile, 3-Cyano-benzoic acid
| Molecular Formula | C8H5NO2 |
|---|---|
| Molecular Weight | 147.03 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 147.03203 |
| Heavy Atoms | 11 |
| Complexity | 203.0 |
Chemical Identifiers
| CAS Number | 1877-72-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(=O)O)C#N |
| InChIKey | GYLKKXHEIIFTJH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氰基苯甲酸 (CAS 1877-72-1), with molecular formula C8H5NO2 and molecular weight 147.03 g/mol. IUPAC: 3-cyanobenzoic acid.
Chemical Property Profile of 3-氰基苯甲酸
Property Insights of 3-氰基苯甲酸
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-氰基苯甲酸. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-氰基苯甲酸. Following Lipinski's Rule of Five, 3-氰基苯甲酸 has 1 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?
The CAS number of 3-氰基苯甲酸 is 1877-72-1.
What is the molecular formula of 3-氰基苯甲酸?
The molecular formula of 3-氰基苯甲酸 is C8H5NO2.
What is the molecular weight of 3-氰基苯甲酸?
The molecular weight of 3-氰基苯甲酸 is 147.03 g/mol.
Where can I buy 3-氰基苯甲酸?
You can request a quote for 3-氰基苯甲酸 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?
Yes, KEHONG BIO provides custom synthesis services for 3-氰基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.