[2-(1H-imidazol-1-yl)pyridin-4-yl]methanol

• ChemBase ID: 234863
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c2nccc(c2)CO)cncc1
• Canonical SMILES: OCc1ccnc(c1)n1cncc1
• InChI: InChI=1S/C9H9N3O/c13-6-8-1-2-11-9(5-8)12-4-3-10-7-12/h1-5,7,13H,6H2
• InChIKey: WXTAYPNWKBJVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)pyridin-4-yl]methanol
• IUPAC Traditional name: [2-(imidazol-1-yl)pyridin-4-yl]methanol
• Synonyms: [2-(1H-imidazol-1-yl)pyridin-4-yl]methanol

Database IDs

• MDL Number: MFCD08668585
• PubChem SID: 164290773
• PubChem CID: 20275124

CALCULATED PROPERTIES

• Acid pKa: 14.855104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7865382
• LogD (pH = 7.4): -0.2156633
• Log P: -0.1877
• Molar Refractivity: 58.9789 cm^3
• Polarizability: 18.305004 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%