1-(p-Carboxyphenyl)-5-cyano-3-pentanone
TL;DR: 1-(p-Carboxyphenyl)-5-cyano-3-pentanone (CAS 142382-12-5) is a chemical compound with molecular formula C13H13NO3 and molecular weight 231.08954 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(5-cyano-3-oxopentyl)benzoic acid
Also Known As: Hydroxanthommatin, 1-(p-Carboxyphenyl)-5-cyano-3-pentanone, 4-(5-cyano-3-oxopentyl)benzoic acid, CCRIS 4072
Technical Specifications
| Molecular Formula | C13H13NO3 |
| Molecular Weight | 231.08954 g/mol |
| XLogP | 1.0 |
| Topological Polar Surface Area (TPSA) | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 231.08954 Da |
| Heavy Atoms | 17 |
| Complexity | 321.0 |
| SMILES | C1=CC(=CC=C1CCC(=O)CCC#N)C(=O)O |
| InChIKey | SMJCMQYKZFYJPG-UHFFFAOYSA-N |
Chemical Property Profile of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone
Property Insights of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(p-Carboxyphenyl)-5-cyano-3-pentanone. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(p-Carboxyphenyl)-5-cyano-3-pentanone. Following Lipinski's Rule of Five, 1-(p-Carboxyphenyl)-5-cyano-3-pentanone has 1 hydrogen bond donor(s) and 4 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-(p-Carboxyphenyl)-5-cyano-3-pentanone?
The CAS number of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone is 142382-12-5.
What is the molecular formula of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone?
The molecular formula of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone is C13H13NO3.
What is the molecular weight of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone?
The molecular weight of 1-(p-Carboxyphenyl)-5-cyano-3-pentanone is 231.08954 g/mol.
Where can I buy 1-(p-Carboxyphenyl)-5-cyano-3-pentanone?
You can request a quote for 1-(p-Carboxyphenyl)-5-cyano-3-pentanone directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-(p-Carboxyphenyl)-5-cyano-3-pentanone?
Yes, CoreyChem provides custom synthesis services for 1-(p-Carboxyphenyl)-5-cyano-3-pentanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.