Isopropyl 4-cyanobenzoate
TL;DR: Isopropyl 4-cyanobenzoate (CAS 29240-33-3) is a chemical compound with molecular formula C11H11NO2 and molecular weight 189.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-cyanobenzoate
Also Known As: Isopropyl 4-cyanobenzoate, propan-2-yl 4-cyanobenzoate, Isopropyl 4-cyanobenzoate #, 4-Cyanobenzoic acid, isopropyl ester, 4-(isopropyloxycarbonyl)benzonitrile
| Molecular Formula | C11H11NO2 |
|---|---|
| Molecular Weight | 189.08 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 189.07898 |
| Heavy Atoms | 14 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 29240-33-3 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC=C(C=C1)C#N |
| InChIKey | NFNBGZCLCQVHRY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl 4-cyanobenzoate (CAS 29240-33-3), with molecular formula C11H11NO2 and molecular weight 189.08 g/mol. IUPAC: propan-2-yl 4-cyanobenzoate.
Chemical Property Profile of Isopropyl 4-cyanobenzoate
Property Insights of Isopropyl 4-cyanobenzoate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl 4-cyanobenzoate. With a topological polar surface area (TPSA) of 50.1 Ų, Isopropyl 4-cyanobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 4-cyanobenzoate 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 Isopropyl 4-cyanobenzoate?
The CAS number of Isopropyl 4-cyanobenzoate is 29240-33-3.
What is the molecular formula of Isopropyl 4-cyanobenzoate?
The molecular formula of Isopropyl 4-cyanobenzoate is C11H11NO2.
What is the molecular weight of Isopropyl 4-cyanobenzoate?
The molecular weight of Isopropyl 4-cyanobenzoate is 189.08 g/mol.
Where can I buy Isopropyl 4-cyanobenzoate?
You can request a quote for Isopropyl 4-cyanobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl 4-cyanobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl 4-cyanobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.