ethyl 5-methyl-1H-imidazole-4-carboxylate

• ChemBase ID: 70914
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1nc(c([nH]1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: VLDUBDZWWNLZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1H-imidazole-4-carboxylate; ethyl 4-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1H-imidazole-4-carboxylate; ethyl 5-methyl-3H-imidazole-4-carboxylate
• Synonyms: Ethyl 5-methyl-1H-imidazole-4-carboxylate; Ethyl 4-methyl-5-imidazolecarboxylate; ethyl 4-methyl-1H-imidazole-5-carboxylate; ethyl 4-methyl-5-imidazolecarboxylate; 4-甲基-5-咪唑甲酸乙酯

Database IDs

• CAS Number: 51605-32-4
• EC Number: 257-315-3
• MDL Number: MFCD00014487; MFCD00005199
• PubChem SID: 24851943; 162036622
• PubChem CID: 99200

CALCULATED PROPERTIES

• Acid pKa: 9.84855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21793565
• LogD (pH = 7.4): 0.2643936
• Log P: 0.26643202
• Molar Refractivity: 40.2557 cm^3
• Polarizability: 15.2225895 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C; 204-206 °C(lit.)
• Hydrophobicity(logP): 0.927

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - 199893

Packaging
10, 50 g in glass bottle