5-Oxo-2-phenylhexanenitrile
TL;DR: 5-Oxo-2-phenylhexanenitrile (CAS 54248-06-5) is a chemical compound with molecular formula C12H13NO and molecular weight 187.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-oxo-2-phenylhexanenitrile
Also Known As: 5-oxo-2-phenylhexanenitrile, BENZENEACETONITRILE, A-(3-OXOBUTYL)-
| Molecular Formula | C12H13NO |
|---|---|
| Molecular Weight | 187.10 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 187.09972 |
| Heavy Atoms | 14 |
| Complexity | 232.0 |
Chemical Identifiers
| CAS Number | 54248-06-5 |
|---|---|
| SMILES | CC(=O)CCC(C#N)C1=CC=CC=C1 |
| InChIKey | RNBFYSSNUPZCDQ-UHFFFAOYSA-N |
Product Overview
5-Oxo-2-phenylhexanenitrile (CAS 54248-06-5), with molecular formula C12H13NO and molecular weight 187.10 g/mol. IUPAC: 5-oxo-2-phenylhexanenitrile.
Chemical Property Profile of 5-Oxo-2-phenylhexanenitrile
Property Insights of 5-Oxo-2-phenylhexanenitrile
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Oxo-2-phenylhexanenitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 5-Oxo-2-phenylhexanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Oxo-2-phenylhexanenitrile has 0 hydrogen bond donor(s) and 2 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 5-Oxo-2-phenylhexanenitrile?
The CAS number of 5-Oxo-2-phenylhexanenitrile is 54248-06-5.
What is the molecular formula of 5-Oxo-2-phenylhexanenitrile?
The molecular formula of 5-Oxo-2-phenylhexanenitrile is C12H13NO.
What is the molecular weight of 5-Oxo-2-phenylhexanenitrile?
The molecular weight of 5-Oxo-2-phenylhexanenitrile is 187.10 g/mol.
Where can I buy 5-Oxo-2-phenylhexanenitrile?
You can request a quote for 5-Oxo-2-phenylhexanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Oxo-2-phenylhexanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Oxo-2-phenylhexanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.