3-Methyl-4-oxo-4-phenylbutanenitrile
TL;DR: 3-Methyl-4-oxo-4-phenylbutanenitrile (CAS 51765-79-8) is a chemical compound with molecular formula C11H11NO and molecular weight 173.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-4-oxo-4-phenylbutanenitrile
Also Known As: 3-methyl-4-oxo-4-phenylbutanenitrile, Maybridge3_005239, beta-Methyl-gamma-oxobenzenebutanenitrile, IDI1_016626
| Molecular Formula | C11H11NO |
|---|---|
| Molecular Weight | 173.08 g/mol |
| LogP | 2.41908 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 173.08406 |
| Heavy Atoms | 13 |
| Complexity | 323.69354 |
Chemical Identifiers
| CAS Number | 51765-79-8 |
|---|---|
| SMILES | CC(CC#N)C(=O)C1=CC=CC=C1 |
Product Overview
3-Methyl-4-oxo-4-phenylbutanenitrile (CAS 51765-79-8), with molecular formula C11H11NO and molecular weight 173.08 g/mol. IUPAC: 3-methyl-4-oxo-4-phenylbutanenitrile.
Chemical Property Profile of 3-Methyl-4-oxo-4-phenylbutanenitrile
Property Insights of 3-Methyl-4-oxo-4-phenylbutanenitrile
The XLogP value of 2.41908 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-4-oxo-4-phenylbutanenitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 3-Methyl-4-oxo-4-phenylbutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methyl-4-oxo-4-phenylbutanenitrile 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 3-Methyl-4-oxo-4-phenylbutanenitrile?
The CAS number of 3-Methyl-4-oxo-4-phenylbutanenitrile is 51765-79-8.
What is the molecular formula of 3-Methyl-4-oxo-4-phenylbutanenitrile?
The molecular formula of 3-Methyl-4-oxo-4-phenylbutanenitrile is C11H11NO.
What is the molecular weight of 3-Methyl-4-oxo-4-phenylbutanenitrile?
The molecular weight of 3-Methyl-4-oxo-4-phenylbutanenitrile is 173.08 g/mol.
Where can I buy 3-Methyl-4-oxo-4-phenylbutanenitrile?
You can request a quote for 3-Methyl-4-oxo-4-phenylbutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-4-oxo-4-phenylbutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-4-oxo-4-phenylbutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.