beta-Carboline-3-carboxylic acid methyl ester

Base Information

• Chemical Name: beta-Carboline-3-carboxylic acid methyl ester
• CAS No.: 69954-48-9
• Molecular Formula: C13H10 N2 O2
• Molecular Weight: 226.235
• European Community (EC) Number: 636-219-9
• UNII: I2A008F6YL
• DSSTox Substance ID: DTXSID40990214
• Nikkaji Number: J227.941J
• Wikidata: Q27164236
• Pharos Ligand ID: 95H1G4WB5UPV
• ChEMBL ID: CHEMBL268191,CHEMBL453066
• Mol file: 69954-48-9.mol

Synonyms:3-carbomethoxy-beta-carboline;beta-carboline-3-carboxylic acid methyl ester;beta-CCM;methyl beta-carboline-3-carboxylate

Chemical Property of beta-Carboline-3-carboxylic acid methyl ester

Chemical Property:

• Vapor Pressure: 6.91E-09mmHg at 25°C
• Melting Point: 265 °C (dec.)(lit.)
• Boiling Point: 466.7°C at 760 mmHg
• Flash Point: 236.1°C
• PSA: 54.98000
• Density: 1.353g/cm³
• LogP: 2.50270
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.074227566
• Heavy Atom Count: 17
• Complexity: 308

Purity/Quality:

97% ^*data from raw suppliers

BETA-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2

Technology Process of beta-Carboline-3-carboxylic acid methyl ester

There total 35 articles about beta-Carboline-3-carboxylic acid methyl ester 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: 100.0%

methanol (67-56-1) + β-carboline-3-carboxylic acid (74214-63-4) → methyl 9H-β-carboline-3-carboxylate (69954-48-9)

Guidance literature:

With sulfuric acid;

DOI:10.1246/bcsj.56.1450

Reference yield: 99.0%

methyl (3S)-1,2,3,4-tetrahydro-β-carboline-3-carboxylate (79815-18-2) → methyl 9H-β-carboline-3-carboxylate (69954-48-9)

Guidance literature:

With trichloroisocyanuric acid; triethylamine; In N,N-dimethyl-formamide; at -20 - 0 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.03.077

Reference yield: 97.0%

methyl 1,2,3,4-tetrahydro-β-carboline-3-carboxylate (42021-11-4) → methyl 9H-β-carboline-3-carboxylate (69954-48-9)

Guidance literature:

With sulfur; In 1,4-dioxane; xylene; for 144h; Heating;

DOI:10.1021/jm00351a015

upstream raw materials:

methanol

β-carboline-3-carboxylic acid

L-3,4-dihydro-β-carboline-3-carboxylic acid hydrochloride

9-Acetyl-3-(methoxycarbonyl)-β-carboline

Downstream raw materials:

Benzyl 9H-pyrido<3,4-b>indole-3-carboxylate

β-carboline-3-carboxylic acid

3-hydroxymethyl-β-carboline

2-phenyl-4,7-dihydro-s-triazino<2',1':6,1>pyrido<3,4-b>indole-4-thione