4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-
TL;DR: 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- (CAS 33544-05-7) 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.
5,7-dimethyl-4-oxochromene-2-carbonitrile
Also Known As: 5,7-dimethyl-4-oxo-4h-chromene-2-carbonitrile, 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-, 5,7-Dimethyl-4-oxo-4H-1-benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxochromene-2-carbonitrile, 5-18-08-00350 (Beilstein Handbook Reference)
| Molecular Formula | C12H9NO2 |
|---|---|
| Molecular Weight | 199.06 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 | 199.06332 |
| Heavy Atoms | 15 |
| Complexity | 363.0 |
Chemical Identifiers
| CAS Number | 33544-05-7 |
|---|---|
| SMILES | CC1=CC(=C2C(=C1)OC(=CC2=O)C#N)C |
| InChIKey | ANHIBHUMQOZDDS-UHFFFAOYSA-N |
Product Overview
4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- (CAS 33544-05-7), with molecular formula C12H9NO2 and molecular weight 199.06 g/mol. IUPAC: 5,7-dimethyl-4-oxochromene-2-carbonitrile.
Chemical Property Profile of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-
Property Insights of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-. With a topological polar surface area (TPSA) of 50.1 Ų, 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- 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 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-?
The CAS number of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- is 33544-05-7.
What is the molecular formula of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-?
The molecular formula of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- is C12H9NO2.
What is the molecular weight of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-?
The molecular weight of 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- is 199.06 g/mol.
Where can I buy 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-?
You can request a quote for 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo-?
Yes, KEHONG BIO provides custom synthesis services for 4H-1-Benzopyran-2-carbonitrile, 5,7-dimethyl-4-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.