6-(benzyloxy)pyridin-3-ol

• ChemBase ID: 286948
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: Oc1ccc(OCc2ccccc2)nc1
• Canonical SMILES: Oc1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-11-6-7-12(13-8-11)15-9-10-4-2-1-3-5-10/h1-8,14H,9H2
• InChIKey: VKPWAEVWZUALPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)pyridin-3-ol
• IUPAC Traditional name: 6-(benzyloxy)pyridin-3-ol
• Synonyms: 6-Benzyloxy-3-pyridinol; 2-Benzyloxy-5-hydroxypyridine; 6-(Benzyloxy)pyridin-3-ol; 2-苄氧基-5-羟基吡啶

Database IDs

• CAS Number: 725256-57-5
• MDL Number: MFCD06798281
• PubChem SID: 180672479
• PubChem CID: 42553041

CALCULATED PROPERTIES

• Acid pKa: 9.169698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6124778
• LogD (pH = 7.4): 2.6060655
• Log P: 2.6132674
• Molar Refractivity: 57.2713 cm^3
• Polarizability: 22.144478 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%