Methyl isoindoline-5-carboxylate

Base Information

• Chemical Name: Methyl isoindoline-5-carboxylate
• CAS No.: 742666-57-5
• Molecular Formula: C₁₀H₁₁NO₂
• Molecular Weight: 177.203
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30600395
• Nikkaji Number: J2.512.518E
• Wikidata: Q72490132
• Mol file: 742666-57-5.mol

Synonyms:Methyl isoindoline-5-carboxylate;742666-57-5;methyl 2,3-dihydro-1H-isoindole-5-carboxylate;C10H11NO2;2,3-dihydro-1H-isoindole-5-carboxylic acid methyl ester;MFCD08234861;1H-Isoindole-5-carboxylic acid, 2,3-dihydro-, methyl ester;SCHEMBL330093;DTXSID30600395;RSBKALMWYNRSJK-UHFFFAOYSA-N;AKOS006229498;SB38532;BS-13867;methyl 2,3-dihydroisoindole-5-carboxylate;CS-0054219;EN300-145650;N10514;A838078;J-522611;2,3-dihydro-1-H-isoindole-5-carboxylic acid methyl ester

Chemical Property of Methyl isoindoline-5-carboxylate

Chemical Property:

• Boiling Point: 303.311 °C at 760 mmHg
• Flash Point: 137.238 °C
• PSA: 38.33000
• Density: 1.162 g/cm³
• LogP: 1.40520
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 177.078978594
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

Methyl isoindoline-5-carboxylate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC2=C(CNC2)C=C1

Technology Process of Methyl isoindoline-5-carboxylate

There total 4 articles about Methyl isoindoline-5-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:

2-(tert-butyl) 5-methyl isoindoline-2,5-dicarboxylate (368441-44-5) → methyl isoindoline-5-carboxylate (742666-57-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; for 1h;

Reference yield:

methanol (67-56-1) + 5-isoindoline carboxylic acid hydrochloride (149353-72-0) → methyl isoindoline-5-carboxylate (742666-57-5)

Guidance literature:

methanol; 2,3-dihydro-1H-isoindole-5-carboxylic acid hydrochloride; With thionyl chloride; at 0 ℃; for 3h; Heating / reflux;

With sodium hydroxide; water;

Reference yield:

5-bromo-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester (201940-08-1) → methyl isoindoline-5-carboxylate (742666-57-5)

Guidance literature:

Multi-step reaction with 2 steps

1: palladium diacetate; 1,3-bis-(diphenylphosphino)propane; triethylamine / methanol; dimethyl sulfoxide / 16 h / 80 °C

2: trifluoroacetic acid / dichloromethane / 1 h / 0 - 20 °C

With palladium diacetate; 1,3-bis-(diphenylphosphino)propane; triethylamine; trifluoroacetic acid; In methanol; dichloromethane; dimethyl sulfoxide;

upstream raw materials:

2-(tert-butyl) 5-methyl isoindoline-2,5-dicarboxylate

methanol

5-isoindoline carboxylic acid hydrochloride

5-bromo-1,3-dihydro-isoindole-2-carboxylic acid tert-butyl ester

Downstream raw materials:

C₂₀H₂₀ClNO₇

C₂₂H₂₅ClN₂O₆

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