2-Ethyl-3-methyl-quinoline-4-carboxylic acid

Base Information

• Chemical Name: 2-Ethyl-3-methyl-quinoline-4-carboxylic acid
• CAS No.: 74960-58-0
• Molecular Formula: C₁₃H₁₃NO₂
• Molecular Weight: 215.252
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID90357717
• Wikidata: Q82137756
• ChEMBL ID: CHEMBL1329838
• Mol file: 74960-58-0.mol

Synonyms:2-Ethyl-3-methyl-quinoline-4-carboxylic acid;74960-58-0;2-ethyl-3-methylquinoline-4-carboxylic acid;MFCD02231996;BAS 02538173;Enamine_005744;Oprea1_406990;Oprea1_771963;MLS000523329;SCHEMBL3234894;CHEMBL1329838;DTXSID90357717;HMS1410F02;HMS2416F04;AKOS000115310;SB68931;IDI1_007979;LS-09794;SMR000123307;2-ethyl-3-methylquinoline-4-carboxylicacid;CS-0218550;EN300-01328;2-ETHYL-3-METHYL-QUINOLINE-4-CARBOXYLICACID;Z56983733

Chemical Property of 2-Ethyl-3-methyl-quinoline-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.06E-06mmHg at 25°C
• Boiling Point: 362.1°C at 760 mmHg
• Flash Point: 172.8°C
• PSA: 50.19000
• LogP: 2.80380
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 215.094628657
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

98%min ^*data from raw suppliers

2-Ethyl-3-methyl-quinoline-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=NC2=CC=CC=C2C(=C1C)C(=O)O

Technology Process of 2-Ethyl-3-methyl-quinoline-4-carboxylic acid

There total 2 articles about 2-Ethyl-3-methyl-quinoline-4-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: 51.0%

indole-2,3-dione (91-56-5,1186480-61-4,84788-92-1) + pentan-3-one (96-22-0) → 2-ethyl-3-methylquinoline-4-carboxylic acid (74960-58-0)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 0.208333h; microwave irradiation;

DOI:10.1080/00397910500184719

Reference yield:

→ 2-ethyl-3-methylquinoline-4-carboxylic acid (74960-58-0)

Guidance literature:

With phosphorus; hydrogen iodide;

DOI:10.1021/ja01260a041

Reference yield:

2-ethyl-3-methylquinoline-4-carboxylic acid (74960-58-0) → methyl 2-phenyl-1H-indole-3-carboxylate (36779-17-6)

Guidance literature:

Multi-step reaction with 5 steps

1: NaOMe / methanol / 2 h / Heating

2: 35percent H₂O₂ / acetic acid / 7 h / 90 - 95 °C

3: 10.9 percent / acetonitrile / 0.42 h / Irradiation

4: 32.1 percent / methanol / 2 h / 100 °C / in a sealed tube

5: methanol / 4 h / 100 °C / Heating; in a sealed tube

With dihydrogen peroxide; sodium methylate; In methanol; acetic acid; acetonitrile;

DOI:10.1248/cpb.28.1157

upstream raw materials:

indole-2,3-dione

pentan-3-one

Downstream raw materials:

methyl 4-methyl-2-phenyl-3,1-benzoxazepine-5-carboxylate

3-methyl-2-phenyl-quinoline-4-carboxylic acid methyl ester

methyl 3-acetyl-2-phenyl-3H-indole-3-carboxylate

methyl 2-phenyl-1H-indole-3-carboxylate