(1-Cyano-3-phenylpropyl) acetate
TL;DR: (1-Cyano-3-phenylpropyl) acetate (CAS 119798-23-1) is a chemical compound with molecular formula C12H13NO2 and molecular weight 203.09464 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1-cyano-3-phenylpropyl) acetate
Also Known As: 1-cyano-3-phenylpropyl acetate, 2-Acetoxy-4-phenylbutanenitrile, (1-cyano-3-phenylpropyl) acetate, acetic acid 1-cyano-3-phenylpropyl ester, (1-cyano-3-phenyl-propyl) Acetate
Technical Specifications
| Molecular Formula | C12H13NO2 |
| Molecular Weight | 203.09464 g/mol |
| XLogP | 2.3 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 203.09464 Da |
| Heavy Atoms | 15 |
| Complexity | 248.0 |
| SMILES | CC(=O)OC(CCC1=CC=CC=C1)C#N |
| InChIKey | KPAMJASXSZFFLW-UHFFFAOYSA-N |
Chemical Property Profile of (1-Cyano-3-phenylpropyl) acetate
Property Insights of (1-Cyano-3-phenylpropyl) acetate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1-Cyano-3-phenylpropyl) acetate. With a topological polar surface area (TPSA) of 50.1 Ų, (1-Cyano-3-phenylpropyl) acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (1-Cyano-3-phenylpropyl) acetate has 0 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 (1-Cyano-3-phenylpropyl) acetate?
The CAS number of (1-Cyano-3-phenylpropyl) acetate is 119798-23-1.
What is the molecular formula of (1-Cyano-3-phenylpropyl) acetate?
The molecular formula of (1-Cyano-3-phenylpropyl) acetate is C12H13NO2.
What is the molecular weight of (1-Cyano-3-phenylpropyl) acetate?
The molecular weight of (1-Cyano-3-phenylpropyl) acetate is 203.09464 g/mol.
Where can I buy (1-Cyano-3-phenylpropyl) acetate?
You can request a quote for (1-Cyano-3-phenylpropyl) acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (1-Cyano-3-phenylpropyl) acetate?
Yes, CoreyChem provides custom synthesis services for (1-Cyano-3-phenylpropyl) acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.