1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Base Information

Chemical Name:1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CAS No.:60217-76-7
Molecular Formula:C13H12ClNO2
Molecular Weight:249.69
Hs Code.:2933990090
European Community (EC) Number:801-978-9
DSSTox Substance ID:DTXSID40208967
Pharos Ligand ID:SGSZ79792NKS
ChEMBL ID:CHEMBL4648146
Mol file:60217-76-7.mol

Synonyms:1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid;60217-76-7;BRN 0405709;1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid;CHEMBL4648146;1H-Pyrrole-3-carboxylic acid, 1-(4-chlorophenyl)-2,5-dimethyl-;5-22-01-00433 (Beilstein Handbook Reference);Maybridge1_007508;Oprea1_324616;SCHEMBL1980763;HMS562N06;DTXSID40208967;BDBM50543184;MFCD00177046;AKOS000263497;CCG-245494;SB62809;LS-136825;CS-0250266;FT-0640670;2-(2,4-DICHLOROPHENYLTHIO)ACETICACID;EN300-50276;J-503278;Z57637441

Suppliers and Price of 1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID 95.00%
5G
$ 1168.42

American Custom Chemicals Corporation
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID 95.00%
2.5G
$ 983.88

AK Scientific
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylicacid
1g
$ 387.00

AHH
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylicacid 98%
5g
$ 565.00

Total 7 raw suppliers

Chemical Property of 1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Chemical Property:

Vapor Pressure:1.26E-07mmHg at 25°C
Boiling Point:414.9°C at 760 mmHg
PKA:5.76±0.50(Predicted)
Flash Point:204.7°C
PSA：42.23000
Density:1.26g/cm³
LogP:3.44570
XLogP3:3.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:249.0556563
Heavy Atom Count:17
Complexity:289

Purity/Quality:

98%Min ^*data from raw suppliers

1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)C(=O)O

Technology Process of 1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

There total 3 articles about 1-(4-Chlorophenyl)-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: 66.0%

: 259654-81-4
ethyl 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

: 60217-76-7
1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Guidance literature:: With water; sodium hydroxide; In ethanol; at 80 ℃; for 18h;
DOI:10.1021/acs.jmedchem.1c01684

Reference yield:

: 41892-81-3
ethyl 2-acetyl-4-oxopentanoate

: 60217-76-7
1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: toluene-4-sulfonic acid; water / ethanol / 24 h / 80 °C

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

With lithium hydroxide monohydrate; water; toluene-4-sulfonic acid; In 1,4-dioxane; ethanol; water; 1: |Knorr Pyrrole Synthesis;
DOI:10.1021/acs.jmedchem.0c00660