2-ethyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 286349
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(nc([nH]c1)CC)C(=O)O
• Canonical SMILES: CCc1[nH]cc(n1)C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: NRIUQHNTFFNDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-imidazole-4-carboxylic acid; 2-ethyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1H-imidazole-4-carboxylic acid; 2-ethyl-3H-imidazole-4-carboxylic acid
• Synonyms: 2-ethyl-1H-imidazole-4-carboxylic acid; 2-ETHYL-3H-IMIDAZOLE-4-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD00823433
• PubChem SID: 180671880
• PubChem CID: 578816

CALCULATED PROPERTIES

• Acid pKa: 1.205962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0510938
• LogD (pH = 7.4): -1.2962245
• Log P: -1.0465016
• Molar Refractivity: 35.2141 cm^3
• Polarizability: 13.158188 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%; 98%