5-(1H-1,3-benzodiazol-2-yl)pyridin-2-ol

• ChemBase ID: 249835
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(nc2c([nH]1)cccc2)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H9N3O/c16-11-6-5-8(7-13-11)12-14-9-3-1-2-4-10(9)15-12/h1-7H,(H,13,16)(H,14,15)
• InChIKey: SVRLGIZVNZPDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-2-yl)pyridin-2-ol
• IUPAC Traditional name: 5-(1H-1,3-benzodiazol-2-yl)pyridin-2-ol
• Synonyms: 5-(1H-benzimidazol-2-yl)pyridin-2-ol

Database IDs

• MDL Number: MFCD00665660
• PubChem SID: 164305745
• PubChem CID: 5708033

CALCULATED PROPERTIES

• Acid pKa: 11.087206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2468054
• LogD (pH = 7.4): 2.3558092
• Log P: 2.357494
• Molar Refractivity: 70.2076 cm^3
• Polarizability: 24.655382 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%