1-methyl-1H-pyrrole-3-carboxylic acid

Base Information

• Chemical Name: 1-methyl-1H-pyrrole-3-carboxylic acid
• CAS No.: 36929-61-0
• Molecular Formula: C6H7NO2
• Molecular Weight: 125.127
• Hs Code.: 2933990090
• European Community (EC) Number: 819-572-5
• DSSTox Substance ID: DTXSID20436201
• Nikkaji Number: J1.299.738H
• Mol file: 36929-61-0.mol

Synonyms:1-methyl-1H-pyrrole-3-carboxylic acid;36929-61-0;1-methylpyrrole-3-carboxylic Acid;1H-Pyrrole-3-carboxylic acid, 1-methyl-;1-Methylpyrrole-3-carboxylicAcid;MFCD11111733;1H-Pyrrole-3-carboxylicacid, 1-methyl-;SCHEMBL369526;DTXSID20436201;1-methyl-3-pyrrolecarboxylic acid;OONDRKVHFCQDCG-UHFFFAOYSA-N;methyl 1H-pyrrole-3-carboxylic acid;AKOS006307714;CS-W003777;SB62017;AM803787;CS-11513;SY023300;A6347;FT-0647085;EN300-108239;J-504753;Z1198315029;1-Methyl-1H-pyrrole-3-carboxylic acid;1-Methylpyrrole-3-carboxylic Acid

Chemical Property of 1-methyl-1H-pyrrole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.002mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 276.566 °C at 760 mmHg
• PKA: 5.07±0.10(Predicted)
• Flash Point: 121.063 °C
• PSA: 42.23000
• Density: 1.194 g/cm³
• LogP: 0.72330
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 125.047678466
• Heavy Atom Count: 9
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

1-Methyl-1H-pyrrole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC(=C1)C(=O)O
• Uses: 1-Methyl-1H-pyrrole-3-carboxylic Acid is used in preparation of MCL-1 inhibitors useful for treatment of cancer.

Technology Process of 1-methyl-1H-pyrrole-3-carboxylic acid

There total 9 articles about 1-methyl-1H-pyrrole-3-carboxylic acid 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: 92.2%

1-methyl-pyrrole-3-carboxylic acid ethyl ester (68384-82-7) → 1-methyl-pyrrole-3-carboxylic acid (36929-61-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; sodium chloride;

Reference yield: 92.2%

→ 1-methyl-pyrrole-3-carboxylic acid (36929-61-0)

Guidance literature:

Reference yield: 79.0%

methylpyrrole-3-carboxylic acid methyl ester (40611-74-3) → 1-methyl-pyrrole-3-carboxylic acid (36929-61-0)

Guidance literature:

With sodium hydroxide; In methanol; for 6h; Heating;

DOI:10.1248/cpb.48.623

upstream raw materials:

methylpyrrole-3-carboxylic acid methyl ester

3-formyl-1-methylpyrrole

methyl 1H-pyrrole-3-carboxylate

1-methyl-pyrrole-3-carboxylic acid ethyl ester

Downstream raw materials:

benzyl 3-(1-methyl-3-pyrrolecarboxamido)propionate

3-[(3-chloro-propyl)-(1-methyl-1H-pyrrole-3-carbonyl)-amino]-propionic acid ethyl ester

1-methyl-1,4,5,6,7,8-hexahydropyrrolo[3,2-c]azepine-4,8-dione

2-methyl-2,4,5,6,7,8-hexahydropyrrolo[3,4-c]azepine-4,8-dione

Refernces

• 1、 Douglas, Liam Z.,Forgione, Pat,Liu, Jiang Tian,Messina, Cynthia. "Successive Pd-Catalyzed Decarboxylative Cross-Couplings for the Modular Synthesis of Non-Symmetric Di-Aryl-Substituted Thiophenes". supporting information. . Retrieved 2020/08/17.
• 2、 Mai,Artico, Marino,Esposito,Ragno,Sbardella,Massa. "Synthesis and biological evaluation of enantiomerically pure pyrrolyloxazolidinones as a new class of potent and selective monoamine oxidase type A inhibitors". . p. 231 - 241. Retrieved 2007/10/03.