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Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate
TL;DR: Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate (CAS 439108-14-2) is a chemical compound with molecular formula C18H13N3O2 and molecular weight 303.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate
Also Known As: methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate, 4J-002, methyl 1-[cyano(2-pyridinyl)methyl]-4-isoquinolinecarboxylate, methyl1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate
| Molecular Formula | C18H13N3O2 |
|---|---|
| Molecular Weight | 303.10 g/mol |
| LogP | 3.07188 |
| Topological Polar Surface Area | 75.87 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 303.10077 |
| Heavy Atoms | 23 |
| Complexity | 901.0338 |
Chemical Identifiers
| CAS Number | 439108-14-2 |
|---|---|
| SMILES | COC(=O)C1=CN=C(C2=CC=CC=C21)C(C#N)C3=CC=CC=N3 |
Product Overview
Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate (CAS 439108-14-2), with molecular formula C18H13N3O2 and molecular weight 303.10 g/mol. IUPAC: methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate.
Chemical Property Profile of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate
Property Insights of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate
The XLogP value of 3.07188 indicates that Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.87 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate. Following Lipinski's Rule of Five, Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate has 0 hydrogen bond donor(s) and 5 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(pyridin-2-yl)methyl]isoquinoline-4-carboxylate?
The CAS number of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate is 439108-14-2.
What is the molecular formula of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate?
The molecular formula of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate is C18H13N3O2.
What is the molecular weight of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate?
The molecular weight of Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate is 303.10 g/mol.
Where can I buy Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate?
You can request a quote for Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-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(pyridin-2-yl)methyl]isoquinoline-4-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 1-[cyano(pyridin-2-yl)methyl]isoquinoline-4-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.