Benzenepropanenitrile, 4-amino-beta-oxo-
TL;DR: Benzenepropanenitrile, 4-amino-beta-oxo- (CAS 59443-94-6) is a chemical compound with molecular formula C9H8N2O and molecular weight 160.06366 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(4-aminophenyl)-3-oxopropanenitrile
Also Known As: 3-(4-Aminophenyl)-3-oxopropanenitrile, (4-Aminobenzoyl)acetonitrile, (p-Aminobenzoyl)acetonitrile, 4-aminobenzoylacetonitrile, 4-Amino-beta-oxobenzenepropanenitrile
Application Areas
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C9H8N2O |
| Molecular Weight | 160.06366 g/mol |
| XLogP | 0.3 |
| Topological Polar Surface Area (TPSA) | 66.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 160.06366 Da |
| Heavy Atoms | 12 |
| Complexity | 208.0 |
| SMILES | C1=CC(=CC=C1C(=O)CC#N)N |
| InChIKey | BEWGVKVWWKCFHO-UHFFFAOYSA-N |
Chemical Property Profile of Benzenepropanenitrile, 4-amino-beta-oxo-
Property Insights of Benzenepropanenitrile, 4-amino-beta-oxo-
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzenepropanenitrile, 4-amino-beta-oxo-. The TPSA of 66.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenepropanenitrile, 4-amino-beta-oxo-. Following Lipinski's Rule of Five, Benzenepropanenitrile, 4-amino-beta-oxo- has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Benzenepropanenitrile, 4-amino-beta-oxo-?
The CAS number of Benzenepropanenitrile, 4-amino-beta-oxo- is 59443-94-6.
What is the molecular formula of Benzenepropanenitrile, 4-amino-beta-oxo-?
The molecular formula of Benzenepropanenitrile, 4-amino-beta-oxo- is C9H8N2O.
What is the molecular weight of Benzenepropanenitrile, 4-amino-beta-oxo-?
The molecular weight of Benzenepropanenitrile, 4-amino-beta-oxo- is 160.06366 g/mol.
Where can I buy Benzenepropanenitrile, 4-amino-beta-oxo-?
You can request a quote for Benzenepropanenitrile, 4-amino-beta-oxo- directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Benzenepropanenitrile, 4-amino-beta-oxo-?
Yes, CoreyChem provides custom synthesis services for Benzenepropanenitrile, 4-amino-beta-oxo- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.