1-methyl-1H-imidazole-5-carboxylic acid

Base Information

• Chemical Name: 1-methyl-1H-imidazole-5-carboxylic acid
• CAS No.: 41806-40-0
• Molecular Formula: C5H6N2O2
• Molecular Weight: 126.115
• Hs Code.: 2933290090
• European Community (EC) Number: 670-292-8
• DSSTox Substance ID: DTXSID70378506
• Wikidata: Q72491570
• Mol file: 41806-40-0.mol

Synonyms:1-methyl-1H-imidazole-5-carboxylic acid;41806-40-0;1-methylimidazole-5-carboxylic acid;3-methylimidazole-4-carboxylic Acid;1-METHYL-1H-5-IMIDAZOLECARBOXYLIC ACID;MFCD00955677;3-methyl-3H-imidazole-4-carboxylic acid;SCHEMBL301936;DTXSID70378506;PBEDVTDUVXFSMW-UHFFFAOYSA-N;1-methylimidazole-5-carboxylicacid;1-methyl-5-imidazolecarboxylic acid;3-methyl-4-imidazolecarboxylic acid;BCP15504;1-methylimidazol-5-ylcarboxylic acid;CL2207;1-methyl-5-imidazole carboxylic acid;AKOS005174555;AKOS015995570;AC-3065;AS-5483;CS-W002710;PB24704;1-Methyl-1H-imidazole-5-carboxylicacid;SY003725;A6871;AM20100108;FT-0602772;EN300-88417;J-504869;W-206522;F8881-6570;Z1201620699

Chemical Property of 1-methyl-1H-imidazole-5-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.38E-07mmHg at 25°C
• Melting Point: 247 °C
• Boiling Point: 399.057 °C at 760 mmHg
• PKA: 1.91±0.25(Predicted)
• Flash Point: 195.143 °C
• PSA: 55.12000
• Density: 1.349 g/cm³
• LogP: 0.11830
• Storage Temp.: 2-8°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 126.042927438
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

1-Methyl-1H-5-imidazolecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC=C1C(=O)O

Technology Process of 1-methyl-1H-imidazole-5-carboxylic acid

There total 11 articles about 1-methyl-1H-imidazole-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: 99.0%

1-methyl-1H-imidazole-4,5-dicarboxylic acid (19485-38-2) → 1-methyl-1H-imidazole-5-carboxylic acid (41806-40-0)

Guidance literature:

With acetic anhydride; at 100 ℃; for 4h;

DOI:10.1246/bcsj.53.557

Reference yield: 75.0%

imidazole-4(5)-carboxylic acid + methyl 1-methyl-1H-imidazole-5-carboxylate (17289-20-2) → 1-methyl-1H-imidazole-5-carboxylic acid (41806-40-0)

Guidance literature:

With sulfuric acid; dimethyl sulfate; In methanol; water; acetic anhydride;

Reference yield:

1-methyl-1H-imidazole-4,5-dicarboxylic acid (19485-38-2) → 1-methyl-1H-imidazole-5-carboxylic acid (41806-40-0) + 1-methylimidazole-4-carboxylic acid (41716-18-1)

Guidance literature:

With acetic anhydride; at 95 - 100 ℃; Title compound not separated from byproducts;

DOI:10.1021/ol053118z

upstream raw materials:

1-methyl-1H-imidazole

n-butyllithium

diethyl ether

1-methyl-1H-imidazole-4,5-dicarboxylic acid

Downstream raw materials:

methyl 1-methyl-1H-imidazole-5-carboxylate

3-methyl-3H-imidazole-4-carboxylic acid methoxy(methyl)amide

C₁₉H₁₉N₇OS₂

C₆H₇N₅S

Refernces

• 1、 -. "Novel farnesyl protein transferase inhibitors as antitumor agents". Page 349. . Retrieved 2010/02/07.
• 2、 -. "MUSCARINE ANTAGONISTS". . . Retrieved 2008/06/13.