5-(1,3-benzoxazol-2-yl)pyridin-2-ol

• ChemBase ID: 43502
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1(nc2c(o1)cccc2)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C12H8N2O2/c15-11-6-5-8(7-13-11)12-14-9-3-1-2-4-10(9)16-12/h1-7H,(H,13,15)
• InChIKey: WBFJUDPHTWHSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzoxazol-2-yl)pyridin-2-ol
• IUPAC Traditional name: 5-(1,3-benzoxazol-2-yl)pyridin-2-ol
• Synonyms: 5-(1,3-Benzoxazol-2-yl)-2-hydroxypyridine; 5-(1,3-Benzoxazol-2-yl)-2-pyridinol

Database IDs

• CAS Number: 54627-93-9
• MDL Number: MFCD08444021
• PubChem SID: 162048265
• PubChem CID: 18526113

CALCULATED PROPERTIES

• Acid pKa: 10.883576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4178407
• LogD (pH = 7.4): 2.4177146
• Log P: 2.4178555
• Molar Refractivity: 67.9622 cm^3
• Polarizability: 23.824574 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282 °C; 280-282°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%