[6-(1H-imidazol-1-yl)pyridin-3-yl]methanol

• ChemBase ID: 286243
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c2ncc(cc2)CO)cncc1
• Canonical SMILES: OCc1ccc(nc1)n1cncc1
• InChI: InChI=1S/C9H9N3O/c13-6-8-1-2-9(11-5-8)12-4-3-10-7-12/h1-5,7,13H,6H2
• InChIKey: NOXMQACPPMNESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1H-imidazol-1-yl)pyridin-3-yl]methanol
• IUPAC Traditional name: [6-(imidazol-1-yl)pyridin-3-yl]methanol
• Synonyms: [6-(1H-imidazol-1-yl)pyridin-3-yl]methanol

Database IDs

• MDL Number: MFCD14606208
• PubChem SID: 180671774
• PubChem CID: 14207630

CALCULATED PROPERTIES

• Acid pKa: 14.813424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7802664
• LogD (pH = 7.4): -0.21553086
• Log P: -0.1877
• Molar Refractivity: 58.9789 cm^3
• Polarizability: 18.305025 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%