Cyclohexyl cyanoacetate
TL;DR: Cyclohexyl cyanoacetate (CAS 52688-11-6) is a chemical compound with molecular formula C9H13NO2 and molecular weight 167.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cyclohexyl 2-cyanoacetate
Also Known As: Cyclohexyl cyanoacetate, cyclohexyl 2-cyanoacetate, 2-Phenoxynicotinic acid, 2-Cyano-acetic acid cyclohexyl ester, Acetic acid, cyano-, cyclohexyl ester
| Molecular Formula | C9H13NO2 |
|---|---|
| Molecular Weight | 167.09 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 167.09464 |
| Heavy Atoms | 12 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 52688-11-6 |
|---|---|
| SMILES | C1CCC(CC1)OC(=O)CC#N |
| InChIKey | YESQLMJPTKPRSK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Cyclohexyl cyanoacetate (CAS 52688-11-6), with molecular formula C9H13NO2 and molecular weight 167.09 g/mol. IUPAC: cyclohexyl 2-cyanoacetate.
Chemical Property Profile of Cyclohexyl cyanoacetate
Property Insights of Cyclohexyl cyanoacetate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cyclohexyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Cyclohexyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Cyclohexyl cyanoacetate 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 Cyclohexyl cyanoacetate?
The CAS number of Cyclohexyl cyanoacetate is 52688-11-6.
What is the molecular formula of Cyclohexyl cyanoacetate?
The molecular formula of Cyclohexyl cyanoacetate is C9H13NO2.
What is the molecular weight of Cyclohexyl cyanoacetate?
The molecular weight of Cyclohexyl cyanoacetate is 167.09 g/mol.
Where can I buy Cyclohexyl cyanoacetate?
You can request a quote for Cyclohexyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cyclohexyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Cyclohexyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.