Description

Prop-2-yn-1-yl 1H-imidazole-1-carboxylate (CAS No. 83395-38-4) is a high-purity organic compound with the molecular formula C₇H₆N₂O₂. This specialized chemical features a propynyl group linked to an imidazole-1-carboxylate moiety, making it a valuable intermediate for synthetic organic chemistry and pharmaceutical research. Its IUPAC name is prop-2-ynyl imidazole-1-carboxylate, and it is characterized by its reactivity as an alkyne-bearing imidazole derivative. Suitable for controlled reactions, this compound is provided in rigorously tested batches to ensure consistency in research applications. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 83395-38-4
• Complexity: 194
• IUPAC Name: prop-2-ynyl imidazole-1-carboxylate
• InChI: InChI=1S/C7H6N2O2/c1-2-5-11-7(10)9-4-3-8-6-9/h1,3-4,6H,5H2
• InChI Key: LLVCOZOEWQQTAV-UHFFFAOYSA-N
• Exact Mass: 150.042927438
• Molecular Formula: C7H6N2O2
• Molecular Weight: 150.13
• SMILES: C#CCOC(=O)N1C=CN=C1
• Topological: 44.1
• Monoisotopic Mass: 150.042927438
• Synonyms: 83395-38-4, Prop-2-yn-1-yl 1H-imidazole-1-carboxylate, DTXSID70607924, DTXCID90558681, 695-595-2, 1H-Imidazole-1-carboxylicacid,2-propynylester(9CI), Propargyl 1H-imidazole-1-carboxylate, 1H-IMIDAZOLE-1-CARBOXYLIC ACID 2-PROPYNYL ESTER, prop-2-ynyl imidazole-1-carboxylate, 1H-Imidazole-1-carboxylic acid, 2-propyn-1-yl ester, Prop-2-yn-1-yl1H-imidazole-1-carboxylate, SCHEMBL10977799, LLVCOZOEWQQTAV-UHFFFAOYSA-N, MFCD18830798, ZB1717, AS-88142, Propargyl 1H-imidazole-1-carboxylate, 95%, CS-0169601, F82888

Application

Prop-2-yn-1-yl 1H-imidazole-1-carboxylate is primarily used as a versatile building block in organic synthesis, particularly in click chemistry and pharmaceutical intermediate preparation. Its alkyne functionality enables efficient cycloaddition reactions, such as Huisgen azide-alkyne couplings, for the development of heterocyclic compounds. Researchers also employ it in the design of imidazole-based bioactive molecules, including potential enzyme inhibitors or ligands for medicinal chemistry studies.

Safety and Hazards

GHS Hazard Statements

• H301 (23.1%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (21.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H317 (23.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H400 (21.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

Precautionary Statements

• P260, P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (23.1%)
• Acute Tox. 4 (75%)
• Skin Corr. 1B (21.2%)
• Skin Sens. 1 (23.1%)
• Eye Dam. 1 (25%)
• Aquatic Acute 1 (21.2%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.