![2-[(Cyanomethyl)(phenyl)amino]benzoic acid structure](/static/products/7777/77778-87-1.webp)
2-[(Cyanomethyl)(phenyl)amino]benzoic acid
TL;DR: 2-[(Cyanomethyl)(phenyl)amino]benzoic acid (CAS 77778-87-1) is a chemical compound with molecular formula C15H12N2O2 and molecular weight 252.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[N-(cyanomethyl)anilino]benzoic acid
Also Known As: 2-[(cyanomethyl)(phenyl)amino]benzoic acid, 2-[N-(cyanomethyl)anilino]benzoic acid, Benzoic acid, 2-[(cyanomethyl)phenylamino]-, 2-[(cyanomethyl)anilino]benzoic acid, 2-(cyanomethyl-phenyl-amino)benzoic Acid
| Molecular Formula | C15H12N2O2 |
|---|---|
| Molecular Weight | 252.09 g/mol |
| LogP | 3.04648 |
| Topological Polar Surface Area | 64.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 252.08987 |
| Heavy Atoms | 19 |
| Complexity | 617.5427 |
Chemical Identifiers
| CAS Number | 77778-87-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)N(CC#N)C2=CC=CC=C2C(=O)O |
Product Overview
2-[(Cyanomethyl)(phenyl)amino]benzoic acid (CAS 77778-87-1), with molecular formula C15H12N2O2 and molecular weight 252.09 g/mol. IUPAC: 2-[N-(cyanomethyl)anilino]benzoic acid.
Chemical Property Profile of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid
Property Insights of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid
The XLogP value of 3.04648 indicates that 2-[(Cyanomethyl)(phenyl)amino]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.33 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(Cyanomethyl)(phenyl)amino]benzoic acid. Following Lipinski's Rule of Five, 2-[(Cyanomethyl)(phenyl)amino]benzoic acid 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 2-[(Cyanomethyl)(phenyl)amino]benzoic acid?
The CAS number of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid is 77778-87-1.
What is the molecular formula of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid?
The molecular formula of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid is C15H12N2O2.
What is the molecular weight of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid?
The molecular weight of 2-[(Cyanomethyl)(phenyl)amino]benzoic acid is 252.09 g/mol.
Where can I buy 2-[(Cyanomethyl)(phenyl)amino]benzoic acid?
You can request a quote for 2-[(Cyanomethyl)(phenyl)amino]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(Cyanomethyl)(phenyl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-[(Cyanomethyl)(phenyl)amino]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.