[2-(pyridin-2-yl)-1H-imidazol-5-yl]methanol

• ChemBase ID: 54185
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(cnc([nH]1)c1ncccc1)CO
• Canonical SMILES: OCc1cnc([nH]1)c1ccccn1
• InChI: InChI=1S/C9H9N3O/c13-6-7-5-11-9(12-7)8-3-1-2-4-10-8/h1-5,13H,6H2,(H,11,12)
• InChIKey: YOFNCIVLJRZUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyridin-2-yl)-1H-imidazol-5-yl]methanol
• IUPAC Traditional name: [2-(pyridin-2-yl)-3H-imidazol-4-yl]methanol
• Synonyms: 4-Hydroxymethyl-2-pyridin-2-yl-3H-imidazole

Database IDs

• MDL Number: MFCD10568331
• PubChem SID: 162058948
• PubChem CID: 13011246

CALCULATED PROPERTIES

• Acid pKa: 10.542463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11407427
• LogD (pH = 7.4): 0.19887625
• Log P: 0.2003753
• Molar Refractivity: 58.2789 cm^3
• Polarizability: 18.97242 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+