2-(4-Cyanophenyl)-2-oxoacetic acid
TL;DR: 2-(4-Cyanophenyl)-2-oxoacetic acid (CAS 76590-50-6) is a chemical compound with molecular formula C9H5NO3 and molecular weight 175.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-cyanophenyl)-2-oxoacetic acid
Also Known As: 2-(4-cyanophenyl)-2-oxoacetic acid, 4-Cyanophenyl hydrogen carbonate, 4-cyanophenylglyoxylic acid, 4-Cyanophenyloxoacetic acid, (4-Cyanophenyl)(oxo)acetic acid
| Molecular Formula | C9H5NO3 |
|---|---|
| Molecular Weight | 175.03 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 175.02695 |
| Heavy Atoms | 13 |
| Complexity | 268.0 |
Chemical Identifiers
| CAS Number | 76590-50-6 |
|---|---|
| SMILES | C1=CC(=CC=C1C#N)C(=O)C(=O)O |
| InChIKey | WQRGOHNBTIFYNM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(4-Cyanophenyl)-2-oxoacetic acid (CAS 76590-50-6), with molecular formula C9H5NO3 and molecular weight 175.03 g/mol. IUPAC: 2-(4-cyanophenyl)-2-oxoacetic acid.
Chemical Property Profile of 2-(4-Cyanophenyl)-2-oxoacetic acid
Property Insights of 2-(4-Cyanophenyl)-2-oxoacetic acid
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Cyanophenyl)-2-oxoacetic acid. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Cyanophenyl)-2-oxoacetic acid. Following Lipinski's Rule of Five, 2-(4-Cyanophenyl)-2-oxoacetic acid has 1 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 2-(4-Cyanophenyl)-2-oxoacetic acid?
The CAS number of 2-(4-Cyanophenyl)-2-oxoacetic acid is 76590-50-6.
What is the molecular formula of 2-(4-Cyanophenyl)-2-oxoacetic acid?
The molecular formula of 2-(4-Cyanophenyl)-2-oxoacetic acid is C9H5NO3.
What is the molecular weight of 2-(4-Cyanophenyl)-2-oxoacetic acid?
The molecular weight of 2-(4-Cyanophenyl)-2-oxoacetic acid is 175.03 g/mol.
Where can I buy 2-(4-Cyanophenyl)-2-oxoacetic acid?
You can request a quote for 2-(4-Cyanophenyl)-2-oxoacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Cyanophenyl)-2-oxoacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Cyanophenyl)-2-oxoacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.