4-Cyanobenzoic acid, 2-methylpropyl ester
TL;DR: 4-Cyanobenzoic acid, 2-methylpropyl ester (CAS 55696-51-0) is a chemical compound with molecular formula C12H13NO2 and molecular weight 203.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropyl 4-cyanobenzoate
Also Known As: Isobutyl-p-cyanobenzoat, 2-methylpropyl 4-cyanobenzoate, Isobutyl 4-cyano-benzoate, tert-butyl 4-cyanobenzoate, p-Cyanobenzoic acid isobutyl ester
| Molecular Formula | C12H13NO2 |
|---|---|
| Molecular Weight | 203.09 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 203.09464 |
| Heavy Atoms | 15 |
| Complexity | 256.0 |
Chemical Identifiers
| CAS Number | 55696-51-0 |
|---|---|
| SMILES | CC(C)COC(=O)C1=CC=C(C=C1)C#N |
| InChIKey | RYFXHNFLVQQUPO-UHFFFAOYSA-N |
Product Overview
4-Cyanobenzoic acid, 2-methylpropyl ester (CAS 55696-51-0), with molecular formula C12H13NO2 and molecular weight 203.09 g/mol. IUPAC: 2-methylpropyl 4-cyanobenzoate.
Chemical Property Profile of 4-Cyanobenzoic acid, 2-methylpropyl ester
Property Insights of 4-Cyanobenzoic acid, 2-methylpropyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Cyanobenzoic acid, 2-methylpropyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, 4-Cyanobenzoic acid, 2-methylpropyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Cyanobenzoic acid, 2-methylpropyl ester 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
Frequently Asked Questions
What is the CAS number of 4-Cyanobenzoic acid, 2-methylpropyl ester?
The CAS number of 4-Cyanobenzoic acid, 2-methylpropyl ester is 55696-51-0.
What is the molecular formula of 4-Cyanobenzoic acid, 2-methylpropyl ester?
The molecular formula of 4-Cyanobenzoic acid, 2-methylpropyl ester is C12H13NO2.
What is the molecular weight of 4-Cyanobenzoic acid, 2-methylpropyl ester?
The molecular weight of 4-Cyanobenzoic acid, 2-methylpropyl ester is 203.09 g/mol.
Where can I buy 4-Cyanobenzoic acid, 2-methylpropyl ester?
You can request a quote for 4-Cyanobenzoic acid, 2-methylpropyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Cyanobenzoic acid, 2-methylpropyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Cyanobenzoic acid, 2-methylpropyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.