2-Benzoylvaleronitrile
TL;DR: 2-Benzoylvaleronitrile (CAS 1780-48-9) 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.
2-benzoylpentanenitrile
Also Known As: 2-Benzoylvaleronitrile, 2-benzoylpentanenitrile, 1-Benzoyl-1-cyan-butan, Benzenepropanenitrile, b-oxo-a-propyl-, alpha-Propyl-beta-oxobenzenepropanenitrile
| Molecular Formula | C12H13NO |
|---|---|
| Molecular Weight | 187.10 g/mol |
| LogP | 2.80918 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 187.09972 |
| Heavy Atoms | 14 |
| Complexity | 337.08942 |
Chemical Identifiers
| CAS Number | 1780-48-9 |
|---|---|
| SMILES | CCCC(C#N)C(=O)C1=CC=CC=C1 |
Product Overview
2-Benzoylvaleronitrile (CAS 1780-48-9), with molecular formula C12H13NO and molecular weight 187.10 g/mol. IUPAC: 2-benzoylpentanenitrile.
Chemical Property Profile of 2-Benzoylvaleronitrile
Property Insights of 2-Benzoylvaleronitrile
The XLogP value of 2.80918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Benzoylvaleronitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 2-Benzoylvaleronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Benzoylvaleronitrile 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 2-Benzoylvaleronitrile?
The CAS number of 2-Benzoylvaleronitrile is 1780-48-9.
What is the molecular formula of 2-Benzoylvaleronitrile?
The molecular formula of 2-Benzoylvaleronitrile is C12H13NO.
What is the molecular weight of 2-Benzoylvaleronitrile?
The molecular weight of 2-Benzoylvaleronitrile is 187.10 g/mol.
Where can I buy 2-Benzoylvaleronitrile?
You can request a quote for 2-Benzoylvaleronitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Benzoylvaleronitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Benzoylvaleronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.