2-(1H-imidazol-1-yl)pyrimidin-5-ol

• ChemBase ID: 803635
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1(cnc(nc1)n1cncc1)O
• Canonical SMILES: Oc1cnc(nc1)n1cncc1
• InChI: InChI=1S/C7H6N4O/c12-6-3-9-7(10-4-6)11-2-1-8-5-11/h1-5,12H
• InChIKey: GBOJMKUWISBZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyrimidin-5-ol
• IUPAC Traditional name: 2-(imidazol-1-yl)pyrimidin-5-ol
• Synonyms: 2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-5-OL

CALCULATED PROPERTIES

• Acid pKa: 9.710233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21461406
• LogD (pH = 7.4): 0.1669946
• Log P: 0.18812065
• Molar Refractivity: 52.5976 cm^3
• Polarizability: 15.611847 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%