3-Cyano-6-methylcoumarin
TL;DR: 3-Cyano-6-methylcoumarin (CAS 25816-61-9) is a chemical compound with molecular formula C11H7NO2 and molecular weight 185.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methyl-2-oxochromene-3-carbonitrile
Also Known As: 3-CYANO-6-METHYLCOUMARIN, 3-Cyano-6-methyl coumarin, 6-methyl-2-oxochromene-3-carbonitrile, 6-Methyl-2-oxo-2H-chromene-3-carbonitrile, Coumarin-3-carbonitrile, 6-methyl-
| Molecular Formula | C11H7NO2 |
|---|---|
| Molecular Weight | 185.05 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 185.04768 |
| Heavy Atoms | 14 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 25816-61-9 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)OC(=O)C(=C2)C#N |
| InChIKey | SVMDZCFBKFOYNP-UHFFFAOYSA-N |
Product Overview
3-Cyano-6-methylcoumarin (CAS 25816-61-9), with molecular formula C11H7NO2 and molecular weight 185.05 g/mol. IUPAC: 6-methyl-2-oxochromene-3-carbonitrile.
Chemical Property Profile of 3-Cyano-6-methylcoumarin
Property Insights of 3-Cyano-6-methylcoumarin
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyano-6-methylcoumarin. With a topological polar surface area (TPSA) of 50.1 Ų, 3-Cyano-6-methylcoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyano-6-methylcoumarin 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-Cyano-6-methylcoumarin?
The CAS number of 3-Cyano-6-methylcoumarin is 25816-61-9.
What is the molecular formula of 3-Cyano-6-methylcoumarin?
The molecular formula of 3-Cyano-6-methylcoumarin is C11H7NO2.
What is the molecular weight of 3-Cyano-6-methylcoumarin?
The molecular weight of 3-Cyano-6-methylcoumarin is 185.05 g/mol.
Where can I buy 3-Cyano-6-methylcoumarin?
You can request a quote for 3-Cyano-6-methylcoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyano-6-methylcoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyano-6-methylcoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.