1,5-dimethyl-1H-imidazole-2-carboxylic acid

• ChemBase ID: 814408
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(c(ncc1C)C(=O)O)C
• Canonical SMILES: Cn1c(ncc1C)C(=O)O
• InChI: InChI=1S/C6H8N2O2/c1-4-3-7-5(6(9)10)8(4)2/h3H,1-2H3,(H,9,10)
• InChIKey: OUQAAVGLGQYLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 1,5-dimethylimidazole-2-carboxylic acid
• Synonyms: 1,5-dimethyl-1H-imidazole-2-carboxylic acid

Database IDs

• CAS Number: 1196155-94-8

CALCULATED PROPERTIES

• Acid pKa: -0.3075219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9998664
• LogD (pH = 7.4): -1.4433506
• Log P: -0.9896896
• Molar Refractivity: 35.7926 cm^3
• Polarizability: 13.088294 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%