4-n-Propylbenzoylacetonitrile
TL;DR: 4-n-Propylbenzoylacetonitrile (CAS 1040724-13-7) 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-propylphenyl)propanenitrile
Also Known As: 4-n-Propylbenzoylacetonitrile, 3-oxo-3-(4-propylphenyl)propanenitrile, 3-Oxo-3-(4-propyl-phenyl)-propionitrile, 4-N-PropYl-Benzoylacetonitrile, IDI1_007781
| Molecular Formula | C12H13NO |
|---|---|
| Molecular Weight | 187.10 g/mol |
| LogP | 2.73548 |
| 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 | 345.57962 |
Chemical Identifiers
| CAS Number | 1040724-13-7 |
|---|---|
| SMILES | CCCC1=CC=C(C=C1)C(=O)CC#N |
Product Overview
4-n-Propylbenzoylacetonitrile (CAS 1040724-13-7), with molecular formula C12H13NO and molecular weight 187.10 g/mol. IUPAC: 3-oxo-3-(4-propylphenyl)propanenitrile.
Chemical Property Profile of 4-n-Propylbenzoylacetonitrile
Property Insights of 4-n-Propylbenzoylacetonitrile
The XLogP value of 2.73548 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-n-Propylbenzoylacetonitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 4-n-Propylbenzoylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-n-Propylbenzoylacetonitrile 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 4-n-Propylbenzoylacetonitrile?
The CAS number of 4-n-Propylbenzoylacetonitrile is 1040724-13-7.
What is the molecular formula of 4-n-Propylbenzoylacetonitrile?
The molecular formula of 4-n-Propylbenzoylacetonitrile is C12H13NO.
What is the molecular weight of 4-n-Propylbenzoylacetonitrile?
The molecular weight of 4-n-Propylbenzoylacetonitrile is 187.10 g/mol.
Where can I buy 4-n-Propylbenzoylacetonitrile?
You can request a quote for 4-n-Propylbenzoylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-n-Propylbenzoylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-n-Propylbenzoylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.