3-Cyano-4,6-dimethylcoumarin
TL;DR: 3-Cyano-4,6-dimethylcoumarin (CAS 56803-46-4) is a chemical compound with molecular formula C12H9NO2 and molecular weight 199.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,6-dimethyl-2-oxochromene-3-carbonitrile
Also Known As: 3-Cyano-4,6-dimethylcoumarin, 4,6-dimethyl-2-oxo-2h-chromene-3-carbonitrile, 4,6-dimethyl-2-oxochromene-3-carbonitrile, 3-Cyano-4.6-dimethylcumarin, 3-Cyano-4,6-dimethylcoumarin, 97%
| Molecular Formula | C12H9NO2 |
|---|---|
| Molecular Weight | 199.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 199.06332 |
| Heavy Atoms | 15 |
| Complexity | 374.0 |
Chemical Identifiers
| CAS Number | 56803-46-4 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)OC(=O)C(=C2C)C#N |
| InChIKey | UXGFULJYXBXUDP-UHFFFAOYSA-N |
Product Overview
3-Cyano-4,6-dimethylcoumarin (CAS 56803-46-4), with molecular formula C12H9NO2 and molecular weight 199.06 g/mol. IUPAC: 4,6-dimethyl-2-oxochromene-3-carbonitrile.
Chemical Property Profile of 3-Cyano-4,6-dimethylcoumarin
Property Insights of 3-Cyano-4,6-dimethylcoumarin
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyano-4,6-dimethylcoumarin. With a topological polar surface area (TPSA) of 50.1 Ų, 3-Cyano-4,6-dimethylcoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyano-4,6-dimethylcoumarin 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-4,6-dimethylcoumarin?
The CAS number of 3-Cyano-4,6-dimethylcoumarin is 56803-46-4.
What is the molecular formula of 3-Cyano-4,6-dimethylcoumarin?
The molecular formula of 3-Cyano-4,6-dimethylcoumarin is C12H9NO2.
What is the molecular weight of 3-Cyano-4,6-dimethylcoumarin?
The molecular weight of 3-Cyano-4,6-dimethylcoumarin is 199.06 g/mol.
Where can I buy 3-Cyano-4,6-dimethylcoumarin?
You can request a quote for 3-Cyano-4,6-dimethylcoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Cyano-4,6-dimethylcoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyano-4,6-dimethylcoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.