1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Base Information

• Chemical Name: 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• CAS No.: 3807-61-2
• Molecular Formula: C14H15 N O2
• Molecular Weight: 229.279
• Hs Code.: 2933990090
• European Community (EC) Number: 877-951-0
• DSSTox Substance ID: DTXSID20359067
• Wikidata: Q82140070
• ChEMBL ID: CHEMBL1492538
• Mol file: 3807-61-2.mol

Synonyms:1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;3807-61-2;1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid;SR-01000106152-2;ChemDiv2_003147;cid_935740;SCHEMBL8304416;CHEMBL1492538;BDBM41732;DTXSID20359067;HMS1377P01;MFCD03664121;AKOS000199036;WAY-652436;BS-28257;CS-0212961;FT-0722037;EN300-13493;1-benzyl-2,5-dimethyl-pyrrole-3-carboxylic acid;SR-01000106152;SR-01000106152-1;Z90664481;2,5-dimethyl-1-(phenylmethyl)-3-pyrrolecarboxylic acid;2,5-dimethyl-1-(phenylmethyl)pyrrole-3-carboxylic acid;1-BENZYL-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLICACID;1-Benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR

Chemical Property of 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 3.37E-07mmHg at 25°C
• Boiling Point: 402.4°Cat760mmHg
• Flash Point: 197.2°C
• PSA: 42.23000
• Density: 1.12g/cm³
• LogP: 2.85140
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 229.110278721
• Heavy Atom Count: 17
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

1-Benzyl-2,5-dimethyl-1h-pyrrole-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)O

Technology Process of 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

There total 4 articles about 1-benzyl-2,5-dimethyl-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: 96.3%

1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester → 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (3807-61-2)

Guidance literature:

With water; at 70 ℃; for 4h; Alkaline conditions;

DOI:10.1039/c9nj04713a

Reference yield:

2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester (2199-52-2) → 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (3807-61-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0.25 h / 0 °C

1.2: 24 h / 0 - 20 °C

2.1: water / 4 h / 70 °C / Alkaline conditions

With water; sodium hydride; In N,N-dimethyl-formamide; mineral oil;

DOI:10.1039/c9nj04713a

Reference yield:

2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester (2199-52-2) + benzyl bromide (100-39-0) → 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid (3807-61-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / tetrahydrofuran; mineral oil / 0.25 h / 0 °C / Inert atmosphere

1.2: 24 h / 0 - 20 °C / Inert atmosphere

2.1: lithium hydroxide monohydrate / 1,4-dioxane; water / 24 h / 100 °C

With lithium hydroxide monohydrate; sodium hydride; In tetrahydrofuran; 1,4-dioxane; water; mineral oil;

DOI:10.1021/acs.jmedchem.0c00660

upstream raw materials:

2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester

benzyl bromide

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