3-Cyanocoumarin
TL;DR: 3-Cyanocoumarin (CAS 15119-34-3) is a chemical compound with molecular formula C10H5NO2 and molecular weight 171.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-oxochromene-3-carbonitrile
Also Known As: 3-Cyanocoumarin, 2-oxo-2H-chromene-3-carbonitrile, Coumarin-3-carbonitrile, 2-oxochromene-3-carbonitrile, 3-Cyano-coumarin
| Molecular Formula | C10H5NO2 |
|---|---|
| Molecular Weight | 171.03 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 171.03203 |
| Heavy Atoms | 13 |
| Complexity | 310.0 |
Chemical Identifiers
| CAS Number | 15119-34-3 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(C(=O)O2)C#N |
| InChIKey | QKJALQPLNMEDAV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Cyanocoumarin (CAS 15119-34-3), with molecular formula C10H5NO2 and molecular weight 171.03 g/mol. IUPAC: 2-oxochromene-3-carbonitrile.
Chemical Property Profile of 3-Cyanocoumarin
Property Insights of 3-Cyanocoumarin
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyanocoumarin. With a topological polar surface area (TPSA) of 50.1 Ų, 3-Cyanocoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyanocoumarin 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 3-Cyanocoumarin?
The CAS number of 3-Cyanocoumarin is 15119-34-3.
What is the molecular formula of 3-Cyanocoumarin?
The molecular formula of 3-Cyanocoumarin is C10H5NO2.
What is the molecular weight of 3-Cyanocoumarin?
The molecular weight of 3-Cyanocoumarin is 171.03 g/mol.
Where can I buy 3-Cyanocoumarin?
You can request a quote for 3-Cyanocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyanocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyanocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.