3-氧代丁腈
TL;DR: 3-氧代丁腈 (CAS 2469-99-0) 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.
3-氧代丁腈
3-oxobutanenitrile
Also Known As: 3-oxobutanenitrile, 3-Oxobutyronitrile, Butanenitrile, 3-oxo-, 3-oxo-butyronitrile, cyanoacetone
| Molecular Formula | C4H5NO |
|---|---|
| Molecular Weight | 83.04 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 83.03712 |
| Heavy Atoms | 6 |
| Complexity | 97.0 |
Chemical Identifiers
| CAS Number | 2469-99-0 |
|---|---|
| SMILES | CC(=O)CC#N |
| InChIKey | OPXYNEYEDHAXOM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-氧代丁腈 (CAS 2469-99-0), with molecular formula C4H5NO and molecular weight 83.04 g/mol. IUPAC: 3-oxobutanenitrile.
Chemical Property Profile of 3-氧代丁腈
Property Insights of 3-氧代丁腈
The XLogP value of -0.2 indicates that 3-氧代丁腈 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, 3-氧代丁腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-氧代丁腈 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 3-氧代丁腈?
The CAS number of 3-氧代丁腈 is 2469-99-0.
What is the molecular formula of 3-氧代丁腈?
The molecular formula of 3-氧代丁腈 is C4H5NO.
What is the molecular weight of 3-氧代丁腈?
The molecular weight of 3-氧代丁腈 is 83.04 g/mol.
Where can I buy 3-氧代丁腈?
You can request a quote for 3-氧代丁腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-氧代丁腈?
Yes, KEHONG BIO provides custom synthesis services for 3-氧代丁腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.