Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate
TL;DR: Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate (CAS 65325-54-4) is a chemical compound with molecular formula C13H12N2O2 and molecular weight 228.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1-cyano-3-methyl-1H-isoquinoline-2-carboxylate
Also Known As: Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate, methyl 1-cyano-3-methyl-1H-isoquinoline-2-carboxylate, RefChem:353331
| Molecular Formula | C13H12N2O2 |
|---|---|
| Molecular Weight | 228.09 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 228.08987 |
| Heavy Atoms | 17 |
| Complexity | 393.0 |
Chemical Identifiers
| CAS Number | 65325-54-4 |
|---|---|
| SMILES | CC1=CC2=CC=CC=C2C(N1C(=O)OC)C#N |
| InChIKey | ZCJCRAWZFKXDOB-UHFFFAOYSA-N |
Product Overview
Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate (CAS 65325-54-4), with molecular formula C13H12N2O2 and molecular weight 228.09 g/mol. IUPAC: methyl 1-cyano-3-methyl-1H-isoquinoline-2-carboxylate.
Chemical Property Profile of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate
Property Insights of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate. With a topological polar surface area (TPSA) of 53.3 Ų, Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 1-cyano-3-methylisoquinoline-2(1H)-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 Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate?
The CAS number of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate is 65325-54-4.
What is the molecular formula of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate?
The molecular formula of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate is C13H12N2O2.
What is the molecular weight of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate?
The molecular weight of Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate is 228.09 g/mol.
Where can I buy Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate?
You can request a quote for Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 1-cyano-3-methylisoquinoline-2(1H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.