2-methoxy-1-methyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 814679
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1(c(nc(c1)C(=O)O)OC)C
• Canonical SMILES: COc1nc(cn1C)C(=O)O
• InChI: InChI=1S/C6H8N2O3/c1-8-3-4(5(9)10)7-6(8)11-2/h3H,1-2H3,(H,9,10)
• InChIKey: UVHHQHOUYJQQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-methyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2-methoxy-1-methylimidazole-4-carboxylic acid
• Synonyms: 2-methoxy-1-methyl-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 179756-92-4

CALCULATED PROPERTIES

• Acid pKa: 3.26851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6584091
• LogD (pH = 7.4): -2.80228
• Log P: 0.4522287
• Molar Refractivity: 36.7302 cm^3
• Polarizability: 13.911168 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%