2-Acetyl-3-oxobutanenitrile
TL;DR: 2-Acetyl-3-oxobutanenitrile (CAS 3141-59-1) is a chemical compound with molecular formula C6H7NO2 and molecular weight 125.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-acetyl-3-oxobutanenitrile
Also Known As: 2-acetyl-3-oxobutanenitrile, diacetylacetonitrile, 2,2-Diacetylacetonitrile, 3-cyano-2,4-pentanedione, Butanenitrile, 2-acetyl-3-oxo-
| Molecular Formula | C6H7NO2 |
|---|---|
| Molecular Weight | 125.05 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 57.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 125.047676 |
| Heavy Atoms | 9 |
| Complexity | 172.0 |
Chemical Identifiers
| CAS Number | 3141-59-1 |
|---|---|
| SMILES | CC(=O)C(C#N)C(=O)C |
| InChIKey | ORMIKPSLLOLDGT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Acetyl-3-oxobutanenitrile (CAS 3141-59-1), with molecular formula C6H7NO2 and molecular weight 125.05 g/mol. IUPAC: 2-acetyl-3-oxobutanenitrile.
Chemical Property Profile of 2-Acetyl-3-oxobutanenitrile
Property Insights of 2-Acetyl-3-oxobutanenitrile
The XLogP value of -0.2 indicates that 2-Acetyl-3-oxobutanenitrile is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 57.9 Ų, 2-Acetyl-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Acetyl-3-oxobutanenitrile has 0 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-Acetyl-3-oxobutanenitrile?
The CAS number of 2-Acetyl-3-oxobutanenitrile is 3141-59-1.
What is the molecular formula of 2-Acetyl-3-oxobutanenitrile?
The molecular formula of 2-Acetyl-3-oxobutanenitrile is C6H7NO2.
What is the molecular weight of 2-Acetyl-3-oxobutanenitrile?
The molecular weight of 2-Acetyl-3-oxobutanenitrile is 125.05 g/mol.
Where can I buy 2-Acetyl-3-oxobutanenitrile?
You can request a quote for 2-Acetyl-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Acetyl-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Acetyl-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.