2,2-Dimethyl-4-oxo-4-phenylbutanenitrile
TL;DR: 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile (CAS 75490-55-0) 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.
2,2-dimethyl-4-oxo-4-phenylbutanenitrile
Also Known As: 2,2-dimethyl-4-oxo-4-phenylbutanenitrile, 2,2-dimethyl-4-oxo-4-phenyl-butanenitrile
| 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 | 3 |
| Exact Mass | 187.09972 |
| Heavy Atoms | 14 |
| Complexity | 359.65817 |
Chemical Identifiers
| CAS Number | 75490-55-0 |
|---|---|
| SMILES | CC(C)(CC(=O)C1=CC=CC=C1)C#N |
Product Overview
2,2-Dimethyl-4-oxo-4-phenylbutanenitrile (CAS 75490-55-0), with molecular formula C12H13NO and molecular weight 187.10 g/mol. IUPAC: 2,2-dimethyl-4-oxo-4-phenylbutanenitrile.
Chemical Property Profile of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile
Property Insights of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile
The XLogP value of 2.80918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,2-Dimethyl-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 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile?
The CAS number of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile is 75490-55-0.
What is the molecular formula of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile?
The molecular formula of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile is C12H13NO.
What is the molecular weight of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile?
The molecular weight of 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile is 187.10 g/mol.
Where can I buy 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile?
You can request a quote for 2,2-Dimethyl-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 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,2-Dimethyl-4-oxo-4-phenylbutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.