1-ethyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 294699
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C(c1cncn1CC)O
• Canonical SMILES: CCn1cncc1C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-2-8-4-7-3-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: QXDVIFCTZBKLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-ethylimidazole-4-carboxylic acid
• Synonyms: 1-Ethyl-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 71925-11-6
• MDL Number: MFCD08445747
• PubChem SID: 180680230
• PubChem CID: 14344424

CALCULATED PROPERTIES

• Log P: -0.80666363
• Molar Refractivity: 35.7918 cm^3
• Polarizability: 13.155215 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 0.8500761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8185661
• LogD (pH = 7.4): -1.3158791

PROPERTIES

Product Information

• Purity: 95+%