2-propyl-1H-imidazole-4,5-dicarboxylic acid

• ChemBase ID: 85167
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: [nH]1c(nc(c1C(=O)O)C(=O)O)CCC
• Canonical SMILES: CCCc1nc(c([nH]1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: BGPZYJSOTDBJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1H-imidazole-4,5-dicarboxylic acid
• IUPAC Traditional name: 2-propyl-1H-imidazole-4,5-dicarboxylic acid
• Synonyms: 2-Propyl-1H-imidazole-4,5-dicarboxylic acid

Database IDs

• CAS Number: 58954-23-7
• MDL Number: MFCD02069629
• PubChem SID: 162072283
• PubChem CID: 10236071

CALCULATED PROPERTIES

• Acid pKa: 2.1168172
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.027507
• LogD (pH = 7.4): -4.7745733
• Log P: 0.17614037
• Molar Refractivity: 46.6993 cm^3
• Polarizability: 17.46627 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true