Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate
TL;DR: Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate (CAS 17954-28-8) is a chemical compound with molecular formula C14H14N2O2 and molecular weight 242.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-cyano-1-methylisoquinoline-2-carboxylate
Also Known As: ethyl 1-cyano-1-methylisoquinoline-2-carboxylate, Ethyl 1-cyano-1-methyl-2(1H)-isoquinolinecarboxylate, 1-Methyl-1-cyanoisoquinoline-2(1H)-carboxylic acid ethyl ester, Ethyl 1-cyano-1-methyl-2(1H)-isoquinolinecarboxylate #, 2(1H)-Isoquinolinecarboxylic acid, 1-cyano-1-methyl-, ethyl ester
| Molecular Formula | C14H14N2O2 |
|---|---|
| Molecular Weight | 242.11 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 242.10553 |
| Heavy Atoms | 18 |
| Complexity | 409.0 |
Chemical Identifiers
| CAS Number | 17954-28-8 |
|---|---|
| SMILES | CCOC(=O)N1C=CC2=CC=CC=C2C1(C)C#N |
| InChIKey | FVDMXAPIRRADMX-UHFFFAOYSA-N |
Product Overview
Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate (CAS 17954-28-8), with molecular formula C14H14N2O2 and molecular weight 242.11 g/mol. IUPAC: ethyl 1-cyano-1-methylisoquinoline-2-carboxylate.
Chemical Property Profile of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate
Property Insights of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate. With a topological polar surface area (TPSA) of 53.3 Ų, Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate 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 Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate?
The CAS number of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate is 17954-28-8.
What is the molecular formula of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate?
The molecular formula of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate is C14H14N2O2.
What is the molecular weight of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate?
The molecular weight of Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate is 242.11 g/mol.
Where can I buy Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate?
You can request a quote for Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1-cyano-1-methylisoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.