Methyl 7-chloroisoquinoline-3-carboxylate

Base Information

• Chemical Name: Methyl 7-chloroisoquinoline-3-carboxylate
• CAS No.: 365998-38-5
• Molecular Formula: C11H8ClNO2
• Molecular Weight: 221.64000
• DSSTox Substance ID: DTXSID10591232
• Wikidata: Q82484958
• Mol file: 365998-38-5.mol

Synonyms:METHYL 7-CHLOROISOQUINOLINE-3-CARBOXYLATE;365998-38-5;SCHEMBL740718;3-Isoquinolinecarboxylic acid, 7-chloro-, methyl ester;DTXSID10591232;CMOINENCXVRJRP-UHFFFAOYSA-N;MFCD17926306;AKOS027252876;AS-35602;methyl 7-chloro-isoquinoline-3-carboxylate;DB-221215;CS-0021467;METHYL7-CHLOROISOQUINOLINE-3-CARBOXYLATE;A913633

Chemical Property of Methyl 7-chloroisoquinoline-3-carboxylate

Chemical Property:

• Boiling Point: 377.5±22.0 °C(Predicted)
• PKA: 1.84±0.33(Predicted)
• PSA: 39.19000
• Density: 1.330±0.06 g/cm3(Predicted)
• LogP: 2.67480
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 221.0243562
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

97% ^*data from raw suppliers

Methyl7-Chloroisoquinoline-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NC=C2C=C(C=CC2=C1)Cl
• Uses: Methyl 7-Chloroisoquinoline-3-carboxylate is a compound used in the design and synthesis of cis-1,2-diaminocyclohexane derivatives as potent factor Xa inhibitors.

Technology Process of Methyl 7-chloroisoquinoline-3-carboxylate

There total 5 articles about Methyl 7-chloroisoquinoline-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 25.0%

→ methyl 7-chloroisoquinoline-3-carboxylate (365998-38-5)

Guidance literature:

Reference yield:

methyl 4-chloro-N-formylphenylalaninate (120301-74-8) → methyl 7-chloroisoquinoline-3-carboxylate (365998-38-5)

Guidance literature:

methyl 4-chloro-N-formylphenylalaninate; With oxalyl dichloride; In dichloromethane; at 20 ℃; for 0.5h;

With iron(III) chloride; In dichloromethane; at -10 - 20 ℃; for 96h;

With hydrogenchloride; sulfuric acid; more than 3 stages;

Reference yield:

oxalyl dichloride (79-37-8) + methyl 4-chloro-N-formylphenylalaninate (120301-74-8) → methyl 7-chloroisoquinoline-3-carboxylate (365998-38-5)

Guidance literature:

With hydrogenchloride; sulfuric acid; iron(III) chloride; sodium hydrogencarbonate; In methanol; dichloromethane;

upstream raw materials:

oxalyl dichloride

methyl 4-chloro-N-formylphenylalaninate

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