3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile
TL;DR: 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile (CAS 884504-22-7) 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.
3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
Also Known As: 3-(4-isopropylphenyl)-3-oxopropanenitrile, 3-oxo-3-[4-(propan-2-yl)phenyl]propanenitrile, p-isopropylbenzoylacetonitrile, 3-oxo-3-(4-propan-2-ylphenyl)propanenitrile, (4-ISOPROPYLBENZOYL)ACETONITRILE
| Molecular Formula | C12H13NO |
|---|---|
| Molecular Weight | 187.10 g/mol |
| LogP | 2.90638 |
| 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 | 356.90326 |
Chemical Identifiers
| CAS Number | 884504-22-7 |
|---|---|
| SMILES | CC(C)C1=CC=C(C=C1)C(=O)CC#N |
Product Overview
3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile (CAS 884504-22-7), with molecular formula C12H13NO and molecular weight 187.10 g/mol. IUPAC: 3-oxo-3-(4-propan-2-ylphenyl)propanenitrile.
Chemical Property Profile of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile
Property Insights of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile
The XLogP value of 2.90638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile 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-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile?
The CAS number of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile is 884504-22-7.
What is the molecular formula of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile?
The molecular formula of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile is C12H13NO.
What is the molecular weight of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile?
The molecular weight of 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile is 187.10 g/mol.
Where can I buy 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile?
You can request a quote for 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxo-3-(4-(propan-2-yl)phenyl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.