4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile
TL;DR: 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile (CAS 80946-00-5) is a chemical compound with molecular formula C9H10BrNO2 and molecular weight 242.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(bromomethyl)-3,3-dimethyl-6-oxo-2H-pyran-5-carbonitrile
Also Known As: 4-(bromomethyl)-3,3-dimethyl-6-oxo-2H-pyran-5-carbonitrile, 4- -5,5-dimethyl-2-oxo-6H-pyran-3-carbonitrile, 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile, 2H-Pyran-3-carbonitrile,4-(bromomethyl)-5,6-dihydro-5,5-dimethyl-2-oxo-
| Molecular Formula | C9H10BrNO2 |
|---|---|
| Molecular Weight | 242.99 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 242.98949 |
| Heavy Atoms | 13 |
| Complexity | 322.0 |
Chemical Identifiers
| CAS Number | 80946-00-5 |
|---|---|
| SMILES | CC1(COC(=O)C(=C1CBr)C#N)C |
| InChIKey | GXPCCPGQNNYDBU-UHFFFAOYSA-N |
Product Overview
4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile (CAS 80946-00-5), with molecular formula C9H10BrNO2 and molecular weight 242.99 g/mol. IUPAC: 4-(bromomethyl)-3,3-dimethyl-6-oxo-2H-pyran-5-carbonitrile.
Chemical Property Profile of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile
Property Insights of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile. With a topological polar surface area (TPSA) of 50.1 Ų, 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile 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 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile?
The CAS number of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile is 80946-00-5.
What is the molecular formula of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile?
The molecular formula of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile is C9H10BrNO2.
What is the molecular weight of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile?
The molecular weight of 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile is 242.99 g/mol.
Where can I buy 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile?
You can request a quote for 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(Bromomethyl)-5,5-dimethyl-2-oxo-5,6-dihydro-2H-pyran-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.