(1H-imidazol-4-yl)(pyridin-4-yl)methanol

• ChemBase ID: 806466
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: C(O)(c1ccncc1)c1nc[nH]c1
• Canonical SMILES: OC(c1c[nH]cn1)c1ccncc1
• InChI: InChI=1S/C9H9N3O/c13-9(8-5-11-6-12-8)7-1-3-10-4-2-7/h1-6,9,13H,(H,11,12)
• InChIKey: ZDBORMVXBFUMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-4-yl)(pyridin-4-yl)methanol
• IUPAC Traditional name: 1H-imidazol-4-yl(pyridin-4-yl)methanol
• Synonyms: (1H-IMIDAZOL-4-YL)(PYRIDIN-4-YL)METHANOL

Database IDs

• CAS Number: 185798-86-1

CALCULATED PROPERTIES

• Acid pKa: 12.449167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6364661
• LogD (pH = 7.4): -0.12439591
• Log P: -0.11234511
• Molar Refractivity: 47.5075 cm^3
• Polarizability: 18.291891 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%