Methyl isoquinoline-6-carboxylate

Base Information

• Chemical Name: Methyl isoquinoline-6-carboxylate
• CAS No.: 173089-82-2
• Molecular Formula: C₁₁H₉NO₂
• Molecular Weight: 187.198
• Hs Code.: 2933499090
• European Community (EC) Number: 850-000-7
• DSSTox Substance ID: DTXSID301264490
• Mol file: 173089-82-2.mol

Synonyms:methyl isoquinoline-6-carboxylate;173089-82-2;METHYL 6-ISOQUINOLINECARBOXYLATE;ISOQUINOLINE-6-CARBOXYLIC ACID METHYL ESTER;6-Isoquinolinecarboxylic acid, methyl ester;MFCD11226961;Methyl6-Isoquinolinecarboxylate;SCHEMBL1519827;UVPWZEOLHRROQK-UHFFFAOYSA-N;DTXSID301264490;AKOS006322880;GS-5992;MB09804;AM803339;SY022491;CS-0021457;EN300-315905;A857350;Z1198320827

Chemical Property of Methyl isoquinoline-6-carboxylate

Chemical Property:

• PSA: 39.19000
• LogP: 2.02140
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 187.063328530
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

97% ^*data from raw suppliers

Methyl6-Isoquinolinecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(C=C1)C=NC=C2
• Uses: Methyl 6-Isoquinolinecarboxylate is a reagent in the synthesis of isoquinoline acids.

Technology Process of Methyl isoquinoline-6-carboxylate

There total 10 articles about Methyl isoquinoline-6-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: 98.0%

methanol (67-56-1) + 6-bromo-isoquinoline (34784-05-9) + carbon monoxide (201230-82-2) → isoquinoline-6-carboxylic acid methyl ester (173089-82-2)

Guidance literature:

With sodium acetate; palladium diacetate; triphenylphosphine; In N,N-dimethyl-formamide; at 100 ℃; for 15h; under 2250.23 Torr; Autoclave;

Reference yield: 98.0%

6-bromo-isoquinoline (34784-05-9) + palladium diacetate (3375-31-3) → isoquinoline-6-carboxylic acid methyl ester (173089-82-2)

Guidance literature:

With carbon monoxide; sodium acetate; triphenylphosphine; In methanol; N,N-dimethyl-formamide; at 100 ℃; for 15h; Autoclave;

Reference yield: 91.0%

methanol (67-56-1) + isoquinoline-6-carboxylic acid (106778-43-2) → isoquinoline-6-carboxylic acid methyl ester (173089-82-2)

Guidance literature:

With thionyl chloride; at 65 ℃; for 12h;

upstream raw materials:

isoquinoline-6-carboxylic acid

methanol

6-bromo-isoquinoline

carbon monoxide

Downstream raw materials:

isoquinoline-6-carboxylic acid

(isoquinolin-6-yl)methanol

methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate

3,4-Dihydro-1H-isoquinoline-2.6-dicarboxylic acid 2-tert-butyl ester-6-methyl ester

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