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methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate
TL;DR: methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate (CAS 439108-16-4) is a chemical compound with molecular formula C18H15N3O2 and molecular weight 305.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 1-[cyano-(1-methylpyrrol-2-yl)methyl]isoquinoline-4-carboxylate
Also Known As: 4J-003, methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate, methyl 1-[cyano-(1-methylpyrrol-2-yl)methyl]isoquinoline-4-carboxylate, methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]isoquinoline-4-carboxylate
| Molecular Formula | C18H15N3O2 |
|---|---|
| Molecular Weight | 305.12 g/mol |
| LogP | 3.01538 |
| Topological Polar Surface Area | 67.91 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 305.11642 |
| Heavy Atoms | 23 |
| Complexity | 921.40656 |
Chemical Identifiers
| CAS Number | 439108-16-4 |
|---|---|
| SMILES | CN1C=CC=C1C(C#N)C2=NC=C(C3=CC=CC=C32)C(=O)OC |
Product Overview
methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate (CAS 439108-16-4), with molecular formula C18H15N3O2 and molecular weight 305.12 g/mol. IUPAC: methyl 1-[cyano-(1-methylpyrrol-2-yl)methyl]isoquinoline-4-carboxylate.
Chemical Property Profile of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate
Property Insights of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate
The XLogP value of 3.01538 indicates that methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.91 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate. Following Lipinski's Rule of Five, methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate has 0 hydrogen bond donor(s) and 4 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(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate?
The CAS number of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate is 439108-16-4.
What is the molecular formula of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate?
The molecular formula of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate is C18H15N3O2.
What is the molecular weight of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate?
The molecular weight of methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate is 305.12 g/mol.
Where can I buy methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate?
You can request a quote for methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate 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(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 1-[cyano(1-methyl-1H-pyrrol-2-yl)methyl]-4-isoquinolinecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.