3-Cyano-6-methoxycoumarin
TL;DR: 3-Cyano-6-methoxycoumarin (CAS 41459-72-7) is a chemical compound with molecular formula C11H7NO3 and molecular weight 201.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methoxy-2-oxochromene-3-carbonitrile
Also Known As: 3-CYANO-6-METHOXYCOUMARIN, 6-methoxy-2-oxochromene-3-carbonitrile, 3-Cyano-6-methoxycoumarin, AldrichCPR, 6-Methoxy-2-oxo-2H-1-benzopyran-3-carbonitrile, 6-methoxy-2-oxo-2H-chromene-3-carbonitrile
| Molecular Formula | C11H7NO3 |
|---|---|
| Molecular Weight | 201.04 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 201.04259 |
| Heavy Atoms | 15 |
| Complexity | 352.0 |
Chemical Identifiers
| CAS Number | 41459-72-7 |
|---|---|
| SMILES | COC1=CC2=C(C=C1)OC(=O)C(=C2)C#N |
| InChIKey | BVVHOFPYWCEQBM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Cyano-6-methoxycoumarin (CAS 41459-72-7), with molecular formula C11H7NO3 and molecular weight 201.04 g/mol. IUPAC: 6-methoxy-2-oxochromene-3-carbonitrile.
Chemical Property Profile of 3-Cyano-6-methoxycoumarin
Property Insights of 3-Cyano-6-methoxycoumarin
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Cyano-6-methoxycoumarin. With a topological polar surface area (TPSA) of 59.3 Ų, 3-Cyano-6-methoxycoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Cyano-6-methoxycoumarin has 0 hydrogen bond donor(s) and 4 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-methoxycoumarin?
The CAS number of 3-Cyano-6-methoxycoumarin is 41459-72-7.
What is the molecular formula of 3-Cyano-6-methoxycoumarin?
The molecular formula of 3-Cyano-6-methoxycoumarin is C11H7NO3.
What is the molecular weight of 3-Cyano-6-methoxycoumarin?
The molecular weight of 3-Cyano-6-methoxycoumarin is 201.04 g/mol.
Where can I buy 3-Cyano-6-methoxycoumarin?
You can request a quote for 3-Cyano-6-methoxycoumarin 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-methoxycoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Cyano-6-methoxycoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.