4-Oxobutanenitrile
TL;DR: 4-Oxobutanenitrile (CAS 3515-93-3) is a chemical compound with molecular formula C4H5NO and molecular weight 83.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-oxobutanenitrile
Also Known As: 4-Oxobutanenitrile, 3-Formylpropiononitrile, 3-CYANOPROPANAL, Propanal, 3-cyano-, 3-cyanopropionaldehyde
| Molecular Formula | C4H5NO |
|---|---|
| Molecular Weight | 83.04 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 83.03712 |
| Heavy Atoms | 6 |
| Complexity | 78.0 |
Chemical Identifiers
| CAS Number | 3515-93-3 |
|---|---|
| SMILES | C(CC#N)C=O |
| InChIKey | CGFGIKNLZTZJDE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Oxobutanenitrile (CAS 3515-93-3), with molecular formula C4H5NO and molecular weight 83.04 g/mol. IUPAC: 4-oxobutanenitrile.
Chemical Property Profile of 4-Oxobutanenitrile
Property Insights of 4-Oxobutanenitrile
The XLogP value of -0.7 indicates that 4-Oxobutanenitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 40.9 Ų, 4-Oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Oxobutanenitrile has 0 hydrogen bond donor(s) and 2 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 4-Oxobutanenitrile?
The CAS number of 4-Oxobutanenitrile is 3515-93-3.
What is the molecular formula of 4-Oxobutanenitrile?
The molecular formula of 4-Oxobutanenitrile is C4H5NO.
What is the molecular weight of 4-Oxobutanenitrile?
The molecular weight of 4-Oxobutanenitrile is 83.04 g/mol.
Where can I buy 4-Oxobutanenitrile?
You can request a quote for 4-Oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.