2,3-Dimethyl-1H-indole-5-carboxylic acid

Base Information

• Chemical Name: 2,3-Dimethyl-1H-indole-5-carboxylic acid
• CAS No.: 14844-73-6
• Molecular Formula: C11H11NO2
• Molecular Weight: 189.214
• Hs Code.: 2933998090
• European Community (EC) Number: 695-787-6
• DSSTox Substance ID: DTXSID40351225
• Wikidata: Q82127457
• ChEMBL ID: CHEMBL1345103
• Mol file: 14844-73-6.mol

Synonyms:2,3-Dimethyl-1H-indole-5-carboxylic acid;14844-73-6;1H-indole-5-carboxylic acid, 2,3-dimethyl-;MFCD00464053;2,3-dimethylindole-5-carboxylic acid;MLS000067403;ChemDiv3_011612;EC-000.1562;Oprea1_064043;Oprea1_332000;SCHEMBL1586810;CHEMBL1345103;DTXSID40351225;KHJGIMZYCBPOBG-UHFFFAOYSA-N;HMS1505P18;HMS2488M07;STK386840;AKOS000112817;CCG-142808;IDI1_029170;BS-13887;SMR000124855;1H-Indole-5-carboxylicacid,2,3-dimethyl-;BB 0218141;CS-0074552;FT-0677066;EN300-08907;VU0161873-4;D94523;A884355;SR-01000399671;SR-01000399671-1;Z55928980;2,3-Dimethyl-1H-indole-5-carboxylic acid, AldrichCPR;F3099-7257

Chemical Property of 2,3-Dimethyl-1H-indole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 5.77E-08mmHg at 25°C
• Melting Point: 239-241.5 °C
• Boiling Point: 424.6 °C at 760 mmHg
• PKA: 4.52±0.30(Predicted)
• Flash Point: 210.6 °C
• PSA: 53.09000
• Density: 1.287 g/cm³
• LogP: 2.48290
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.078978594
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

98%min ^*data from raw suppliers

2,3-Dimethyl-1H-indole-5-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC2=C1C=C(C=C2)C(=O)O)C

Technology Process of 2,3-Dimethyl-1H-indole-5-carboxylic acid

There total 6 articles about 2,3-Dimethyl-1H-indole-5-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: 100.0%

2,3-dimethylindole-5-carboxylic acid ethyl ester (21523-62-6) → 2,3-dimethyl-1H-indole-5-carboxylic acid (14844-73-6)

Guidance literature:

2,3-dimethylindole-5-carboxylic acid ethyl ester; With water; sodium hydroxide; In ethanol; at 50 ℃; for 4h;

With hydrogenchloride; In ethanol; water;

Reference yield: 24.0%

4-Hydrazinobenzoic acid (619-67-0) + butanone (78-93-3) → 2,3-dimethyl-1H-indole-5-carboxylic acid (14844-73-6)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 120 ℃; for 96h;

Reference yield:

→ 2,3-dimethyl-1H-indole-5-carboxylic acid (14844-73-6)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

4-sec-butylidenehydrazino-benzoic acid

butanone

2,3-dimethylindole-5-carboxylic acid ethyl ester

4-Hydrazinobenzoic acid

Downstream raw materials:

1-(4-(1-(methoxycarbonyl)cyclopropyl)benzyl)-2,3-dimethyl-1H-indole-5-carboxylic acid

(S)-4'-((5-((1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid

(S)-4'-((5-((1-(3-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid

(S)-4'-((2,3-dimethyl-5-((1-(4-methylphenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid

Refernces

• 1、 -. "METHODS AND MATERIALS FOR INCREASING OR MAINTAINING NICOTINAMIDE MONONUCLEOTIDE ADENYLYL TRANSFERASE-2 (NMNAT2) POLYPEPTIDE LEVELS". Page/Page column 181. . Retrieved 2020/09/08.
• 2、 -. "PPARG MODULATORS FOR TREATMENT OF OSTEOPOROSIS". Page/Page column 127. . Retrieved 2015/11/09.