1,4-dimethyl-1H-imidazole-5-carboxylic acid

• ChemBase ID: 308428
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n(cnc1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)ncn1C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10)8(2)3-7-4/h3H,1-2H3,(H,9,10)
• InChIKey: OPSKQGQJCODPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylimidazole-4-carboxylic acid
• Synonyms: 1,4-dimethyl-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 78449-67-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5142688
• LogD (pH = 7.4): -2.1211574
• Log P: -1.4971514
• Molar Refractivity: 35.6347 cm^3
• Polarizability: 13.085173 Å^3
• Polar Surface Area: 55.12 Å^2