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

Base Information

• Chemical Name: 3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• CAS No.: 4513-93-3
• Molecular Formula: C7H9NO2
• Molecular Weight: 139.154
• Hs Code.: 2933990090
• European Community (EC) Number: 672-978-2
• DSSTox Substance ID: DTXSID30380105
• Nikkaji Number: J2.249.328K
• Wikidata: Q72471948
• Mol file: 4513-93-3.mol

Synonyms:3,5-dimethyl-1H-pyrrole-2-carboxylic acid;4513-93-3;3,5-Dimethylpyrrole-2-carboxylic acid;1H-PYRROLE-2-CARBOXYLIC ACID, 3,5-DIMETHYL-;MFCD02681967;3,5-Dimethyl-1H-pyrrole-2- carboxylic acid;ChemDiv2_003220;1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-;SCHEMBL1044787;DTXSID30380105;XQGVQRPSTODODM-UHFFFAOYSA-N;HMS1378C08;AKOS002665003;AC-6177;PS-4287;SY139192;3,5-dimethyl-1H-pyrrole-2-carboxylicacid;CS-0153631;FT-0614657;3,5 Dimethyl-1-H-pyrrole-2-carboxylic Acid;EN300-108231;A826724;F0918-7905

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

Chemical Property:

• Vapor Pressure: 0.000151mmHg at 25°C
• Melting Point: 124-126 °C
• Refractive Index: 1.574
• Boiling Point: 318.427 °C at 760 mmHg
• PKA: 5.37±0.50(Predicted)
• Flash Point: 146.38 °C
• PSA: 53.09000
• Density: 1.233 g/cm³
• LogP: 1.32970
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.063328530
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Dimethyl-1H-pyrrole-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(N1)C(=O)O)C

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

There total 6 articles about 3,5-dimethyl-1H-pyrrole-2-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: 98.0%

benzyl 3,5-dimethylpyrrole-2-carboxylate (40236-19-9) → 3,5-dimethylpyrrole-2-carboxylic acid (4513-93-3)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1016/S0040-4039(00)92135-X

Reference yield: 73.0%

3,5-dimethyl-2-ethoxycarbonyl-1H-pyrrole (2199-44-2) → 3,5-dimethylpyrrole-2-carboxylic acid (4513-93-3)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 80 ℃; for 2h;

DOI:10.1039/c1ob05667k

Reference yield:

→ 3,5-dimethylpyrrole-2-carboxylic acid (4513-93-3)

Guidance literature:

With potassium permanganate; acetone;

upstream raw materials:

3,5-dimethyl-2-ethoxycarbonyl-1H-pyrrole

benzyl 3,5-dimethylpyrrole-2-carboxylate

methylammonium carbonate

Downstream raw materials:

2,4-dimethyl-1H-pyrrole

carbonic-acid

N-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-({4-chloro-3-[(3-chloro-5-cyanophenyl)oxy]-2-fluorophenyl}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide trifluoroacetate

Refernces

• 1、 Yon-Hin, Paul,Ian Scott. "Total synthesis of corallistin A". . p. 4231 - 4234. Retrieved 2007/10/02.