4-(1H-pyrrol-1-ylmethyl)benzoic acid

Base Information

• Chemical Name: 4-(1H-pyrrol-1-ylmethyl)benzoic acid
• CAS No.: 137025-10-6
• Molecular Formula: C12H11NO2
• Molecular Weight: 201.22100
• Hs Code.: 2933990090
• European Community (EC) Number: 837-928-8
• DSSTox Substance ID: DTXSID30359295
• Nikkaji Number: J831.978B
• Wikidata: Q82140450
• ChEMBL ID: CHEMBL444641
• Mol file: 137025-10-6.mol

Synonyms:137025-10-6;4-(1H-pyrrol-1-ylmethyl)benzoic acid;4-Pyrrol-1-ylmethyl-benzoic acid;4-(pyrrol-1-ylmethyl)benzoic acid;4-((1H-pyrrol-1-yl)methyl)benzoic acid;N-(4-Carboxy)benzylpyrrole;4-((1H-Pyrrol-1-yl)methyl)benzoicacid;4-[(1H-pyrrol-1-yl)methyl]benzoic acid;1-(4-carboxybenzyl)-pyrrole;CHEMBL444641;DTXSID30359295;MFCD04354173;STK137412;AKOS000157467;SB62328;BS-35682;CS-0118738;FT-0713310;4-pyrrol-1-ylmethyl-benzoic acid, AldrichCPR;EN300-69560;SR-01000326719;SR-01000326719-1;Z57481220

Chemical Property of 4-(1H-pyrrol-1-ylmethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 4.04E-06mmHg at 25°C
• Boiling Point: 369.7oC at 760 mmHg
• Flash Point: 177.4oC
• PSA: 42.23000
• Density: 1.15g/cm3
• LogP: 2.23460
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.078978594
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

98%Min ^*data from raw suppliers

4-(1H-Pyrrol-1-ylmethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN(C=C1)CC2=CC=C(C=C2)C(=O)O

Technology Process of 4-(1H-pyrrol-1-ylmethyl)benzoic acid

There total 7 articles about 4-(1H-pyrrol-1-ylmethyl)benzoic 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: 94.0%

methyl 4-((1H-pyrrol-1-yl)methyl)benzoate (144693-29-8) → 4-(1H-pyrrol-1-ylmethyl)benzoic acid (137025-10-6)

Guidance literature:

With water; sodium hydroxide; at 20 ℃; for 24h;

DOI:10.1016/j.bmc.2015.06.042

Reference yield: 83.0%

ethyl 4-(1H-pyrrol-1-ylmethyl)benzoate (143426-63-5) → 4-(1H-pyrrol-1-ylmethyl)benzoic acid (137025-10-6)

Guidance literature:

With potassium hydroxide; In ethanol; for 3h; Heating;

Reference yield: 70.0%

cis,trans-2,5-dimethoxytetrahydrofuran (696-59-3) + p-aminomethylbenzoic acid (56-91-7) → 4-(1H-pyrrol-1-ylmethyl)benzoic acid (137025-10-6)

Guidance literature:

With acetic acid; at 150 ℃; for 0.166667h; Microwave irradiation;

DOI:10.1021/jm800869t

upstream raw materials:

4-(1H-pyrrol-1-ylmethyl)benzonitrile

ethyl 4-(1H-pyrrol-1-ylmethyl)benzoate

pyrrole

4-Bromobenzoic acid

Downstream raw materials:

4-Pyrrol-1-ylmethyl-benzoic acid hydrazide

methyl 4-((1H-pyrrol-1-yl)methyl)benzoate

4-(3-Octadecanoyl-pyrrol-1-ylmethyl)-benzoic acid methyl ester