ethyl 1H-imidazole-4-carboxylate

• ChemBase ID: 67353
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1nc(c[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]cn1
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)5-3-7-4-8-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: KLWYPRNPRNPORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-imidazole-4-carboxylate; ethyl 1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 1H-imidazole-4-carboxylate; ethyl 3H-imidazole-4-carboxylate
• Synonyms: Ethyl 1H-imidazole-4-carboxylate 98%; Ethyl 1H-imidazole-4-carboxylate; imidazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 23785-21-9
• MDL Number: MFCD02646639
• PubChem SID: 162033088
• PubChem CID: 99170

CALCULATED PROPERTIES

• Acid pKa: 9.675658
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38306588
• LogD (pH = 7.4): 0.3984564
• Log P: 0.40091103
• Molar Refractivity: 35.4147 cm^3
• Polarizability: 13.470871 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%