ethyl 1H-imidazole-2-carboxylate

• ChemBase ID: 69268
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(ncc[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc[nH]1
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: UHYNYIGCGVDBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1H-imidazole-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-1H-imidazole; Ethyl 1H-imidazole-2-carboxylate; Ethyl imidazole-2-carboxylate; Imidazole-2-carboxylic acid ethyl ester; Ethyl imidazole-2-carboxylate; 咪唑-2-甲酸乙酯

Database IDs

• CAS Number: 33543-78-1
• EC Number: 000-000-0
• MDL Number: MFCD03426031
• Beilstein Number: 115685
• PubChem SID: 162034995
• PubChem CID: 549404

CALCULATED PROPERTIES

• Acid pKa: 8.692996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38943034
• LogD (pH = 7.4): 0.37181586
• Log P: 0.3926056
• Molar Refractivity: 35.2639 cm^3
• Polarizability: 13.473451 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C
• Boiling Point: 48-51°C/0.3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%