2-Cyanobutanoic acid
TL;DR: 2-Cyanobutanoic acid (CAS 51789-75-4) is a chemical compound with molecular formula C5H7NO2 and molecular weight 113.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-cyanobutanoic acid
Also Known As: 2-cyanobutanoic acid, Cyanbuttersaure, Butanoic acid, 2-cyano-, 2-cyanobutanoicacid, alpha-Ethylcyanoacetic acid
| Molecular Formula | C5H7NO2 |
|---|---|
| Molecular Weight | 113.05 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 61.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 113.047676 |
| Heavy Atoms | 8 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 51789-75-4 |
|---|---|
| SMILES | CCC(C#N)C(=O)O |
| InChIKey | XNINAOUGJUYOQX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Cyanobutanoic acid (CAS 51789-75-4), with molecular formula C5H7NO2 and molecular weight 113.05 g/mol. IUPAC: 2-cyanobutanoic acid.
Chemical Property Profile of 2-Cyanobutanoic acid
Property Insights of 2-Cyanobutanoic acid
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyanobutanoic acid. The TPSA of 61.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Cyanobutanoic acid. Following Lipinski's Rule of Five, 2-Cyanobutanoic 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-Cyanobutanoic acid?
The CAS number of 2-Cyanobutanoic acid is 51789-75-4.
What is the molecular formula of 2-Cyanobutanoic acid?
The molecular formula of 2-Cyanobutanoic acid is C5H7NO2.
What is the molecular weight of 2-Cyanobutanoic acid?
The molecular weight of 2-Cyanobutanoic acid is 113.05 g/mol.
Where can I buy 2-Cyanobutanoic acid?
You can request a quote for 2-Cyanobutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Cyanobutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Cyanobutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.