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

• ChemBase ID: 114897
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n(ccn1)CC)C(=O)O
• Canonical SMILES: CCn1ccnc1C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: FTZHODMUSZODBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 1-ethylimidazole-2-carboxylic acid
• Synonyms: 3-Carbamoyl-pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 750598-99-3
• MDL Number: MFCD06335035
• PubChem SID: 162099783
• PubChem CID: 2113911

CALCULATED PROPERTIES

• Acid pKa: -0.4415663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8601591
• LogD (pH = 7.4): -1.6284071
• Log P: -0.8314061
• Molar Refractivity: 35.3915 cm^3
• Polarizability: 13.160115 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.084

Product Information

• Purity: 95+%