2-Benzyl-5-cyano-4-oxopentanoic acid
TL;DR: 2-Benzyl-5-cyano-4-oxopentanoic acid (CAS 126121-83-3) is a chemical compound with molecular formula C13H13NO3 and molecular weight 231.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-benzyl-5-cyano-4-oxopentanoic acid
Also Known As: BCOPA, 2-Benzyl-5-cyano-4-oxopentanoic acid, (2R)-2-benzyl-5-cyano-4-oxopentanoic acid, (r)-2-benzyl-5-cyano-4-oxo-pentanoic acid, Benzenepropanoic acid, alpha-(3-cyano-2-oxopropyl)-, (R)-
| Molecular Formula | C13H13NO3 |
|---|---|
| Molecular Weight | 231.09 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 231.08954 |
| Heavy Atoms | 17 |
| Complexity | 323.0 |
Chemical Identifiers
| CAS Number | 126121-83-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)C[C@H](CC(=O)CC#N)C(=O)O |
| InChIKey | AQDFTKPHMZIIEF-LLVKDONJSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Benzyl-5-cyano-4-oxopentanoic acid (CAS 126121-83-3), with molecular formula C13H13NO3 and molecular weight 231.09 g/mol. IUPAC: (2R)-2-benzyl-5-cyano-4-oxopentanoic acid.
Chemical Property Profile of 2-Benzyl-5-cyano-4-oxopentanoic acid
Property Insights of 2-Benzyl-5-cyano-4-oxopentanoic acid
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzyl-5-cyano-4-oxopentanoic acid. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Benzyl-5-cyano-4-oxopentanoic acid. Following Lipinski's Rule of Five, 2-Benzyl-5-cyano-4-oxopentanoic 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-Benzyl-5-cyano-4-oxopentanoic acid?
The CAS number of 2-Benzyl-5-cyano-4-oxopentanoic acid is 126121-83-3.
What is the molecular formula of 2-Benzyl-5-cyano-4-oxopentanoic acid?
The molecular formula of 2-Benzyl-5-cyano-4-oxopentanoic acid is C13H13NO3.
What is the molecular weight of 2-Benzyl-5-cyano-4-oxopentanoic acid?
The molecular weight of 2-Benzyl-5-cyano-4-oxopentanoic acid is 231.09 g/mol.
Where can I buy 2-Benzyl-5-cyano-4-oxopentanoic acid?
You can request a quote for 2-Benzyl-5-cyano-4-oxopentanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzyl-5-cyano-4-oxopentanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzyl-5-cyano-4-oxopentanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.