1-(propan-2-yl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 798403
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(cnc(c1)C(=O)O)C(C)C
• Canonical SMILES: CC(n1cnc(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2/c1-5(2)9-3-6(7(10)11)8-4-9/h3-5H,1-2H3,(H,10,11)
• InChIKey: XFCGFENUIALWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-isopropylimidazole-4-carboxylic acid
• Synonyms: 1-isopropyl-1h-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 917364-12-6

CALCULATED PROPERTIES

• Acid pKa: 1.2320944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5129044
• LogD (pH = 7.4): -1.7968929
• Log P: -0.3805536
• Molar Refractivity: 39.9611 cm^3
• Polarizability: 14.979354 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%