1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-

Base Information

• Chemical Name: 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-
• CAS No.: 64038-57-9
• Molecular Formula: C5H6 N2 O2 S
• Molecular Weight: 158.181
• Hs Code.: 2933290090
• European Community (EC) Number: 264-617-9
• DSSTox Substance ID: DTXSID4070033
• Nikkaji Number: J86.811F
• Mol file: 64038-57-9.mol

Synonyms:64038-57-9;2,3-Dihydro-3-methyl-2-thioxo-1H-imidazole-4-carboxylic acid;1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-;USAF EL-97;3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylic acid;BRN 0130889;2-Mercapto-1-methyl-1H-imidazole-5-carboxylic acid;EINECS 264-617-9;1-Methyl-2-mercapto-5-imidazole carboxylic acid;2-Mercapto-3-methyl-3h-imidazole-4-carboxylic acid;2-Mercapto-1-methylimidazole-5-carboxylic acid;4-25-00-01557 (Beilstein Handbook Reference);Imidazole-5-carboxylic acid, 1-methyl-2-mercapto-;3-Methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylic acid;DTXSID4070033;SCHEMBL13982981;MFCD01721720;AKOS022715238;AS-71032;LS-78246;FT-0707988;EN300-144157;W11425;1-methyl-2-sulfanyl-1H-imidazole-5-carboxylic acid;Z2379087647

Chemical Property of 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-

Chemical Property:

• Vapor Pressure: 0.00285mmHg at 25°C
• Refractive Index: 1.6430 (estimate)
• Boiling Point: 264.3°C at 760 mmHg
• Flash Point: 113.7°C
• PSA: 93.92000
• Density: 1.57g/cm³
• LogP: 0.40700
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.01499861
• Heavy Atom Count: 10
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

2-Mercapto-3-methyl-3H-imidazole-4-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=CNC1=S)C(=O)O

Technology Process of 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-

There total 1 articles about 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo- 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: 97.0%

methyl (2-mercapto-3-methylimidazol-4-yl)methanoate (68892-07-9) → (2-mercapto-3-methylimidazol-4-yl)methanoic acid (64038-57-9)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 3h;

DOI:10.1002/1099-0682(200209)2002:9<2402::AID-EJIC2402>3.0.CO;2-0

Reference yield:

(2-mercapto-3-methylimidazol-4-yl)methanoic acid (64038-57-9) → 1-methyl-1,3-dihydro-imidazole-2-thione (60-56-0,223768-14-7,4708-61-6)

Guidance literature:

DOI:10.1021/ja01180a036

upstream raw materials:

methyl (2-mercapto-3-methylimidazol-4-yl)methanoate

Downstream raw materials:

1-methyl-1,3-dihydro-imidazole-2-thione

Refernces