Prop-2-yn-1-yl 1H-imidazole-1-carboxylate

Base Information

• Chemical Name: Prop-2-yn-1-yl 1H-imidazole-1-carboxylate
• CAS No.: 83395-38-4
• Molecular Formula: C₇H₆N₂O₂
• Molecular Weight: 150.137
• European Community (EC) Number: 695-595-2
• DSSTox Substance ID: DTXSID70607924
• Nikkaji Number: J2.627.444C
• Mol file: 83395-38-4.mol

Synonyms:83395-38-4;Prop-2-yn-1-yl 1H-imidazole-1-carboxylate;prop-2-ynyl imidazole-1-carboxylate;1H-Imidazole-1-carboxylicacid,2-propynylester(9CI);1H-IMIDAZOLE-1-CARBOXYLIC ACID 2-PROPYNYL ESTER;1H-Imidazole-1-carboxylic acid, 2-propyn-1-yl ester;SCHEMBL10977799;DTXSID70607924;LLVCOZOEWQQTAV-UHFFFAOYSA-N;MFCD18830798;ZB1717;Prop-2-yn-1-yl1H-imidazole-1-carboxylate;Propargyl 1H-imidazole-1-carboxylate, 95%;CS-0169601;F82888;PROP-2-YN-1-YL IMIDAZOLE-1-CARBOXYLATE

Chemical Property of Prop-2-yn-1-yl 1H-imidazole-1-carboxylate

Chemical Property:

• Vapor Pressure: 0.1-1Pa at 20-40℃
• Melting Point: 45-50°C
• Boiling Point: 255.5±42.0 °C(Predicted)
• PKA: 3.01±0.10(Predicted)
• Flash Point: >110℃
• Density: 1.11±0.1 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 150.042927438
• Heavy Atom Count: 11
• Complexity: 194

Purity/Quality:

98% ^*data from raw suppliers

Propargyl 1H-imidazole-1-carboxylate 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: C#CCOC(=O)N1C=CN=C1

Technology Process of Prop-2-yn-1-yl 1H-imidazole-1-carboxylate

There total 1 articles about Prop-2-yn-1-yl 1H-imidazole-1-carboxylate 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: 88.0%

1H-imidazole (288-32-4) + propargyl chloroformate (35718-08-2) → prop-2-yn-1-yl 1H-imidazole-1-carboxylate (83395-38-4)

Guidance literature:

In dichloromethane; at -10 - 20 ℃; for 3h;

DOI:10.1021/bm9013233

Reference yield: 87.0%

prop-2-yn-1-yl 1H-imidazole-1-carboxylate (83395-38-4) + 2-(4-bromophenyl)-acetic acid (1878-68-8) → prop-2-yn-1-yl 2-(4-bromophenyl)acetate (90705-89-8)

Guidance literature:

In acetonitrile; at 80 ℃; for 24h; Inert atmosphere; Sealed vial;

DOI:10.1016/j.tet.2011.09.057

Reference yield:

prop-2-yn-1-yl 1H-imidazole-1-carboxylate (83395-38-4) + 4-amino-3-chloro-N-(3-chloro-4-fluorophenyl)-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrole-1-carboxamide → prop-2-yn-1-yl (3-chloro-1-((3-chloro-4-fluorophenyl)carbamoyl)-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl)carbamate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 100 ℃;

upstream raw materials:

1H-imidazole

propargyl chloroformate

Downstream raw materials:

prop-2-yn-1-yl 2-(4-bromophenyl)acetate

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