(6-phenoxypyridin-3-yl)methanol

• ChemBase ID: 80698
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c(ccc(c1)CO)Oc1ccccc1
• Canonical SMILES: OCc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8,14H,9H2
• InChIKey: ZAKRVFYNLKKPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-phenoxypyridin-3-yl)methanol
• IUPAC Traditional name: (6-phenoxypyridin-3-yl)methanol
• Synonyms: (6-Phenoxypyridin-3-yl)methanol; 5-(Hydroxymethyl)-2-phenoxypyridine 97%

Database IDs

• CAS Number: 101990-68-5
• MDL Number: MFCD02682069
• PubChem SID: 162067818
• PubChem CID: 2776502

CALCULATED PROPERTIES

• Acid pKa: 14.683728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0829244
• LogD (pH = 7.4): 2.0829678
• Log P: 2.0829682
• Molar Refractivity: 57.2713 cm^3
• Polarizability: 22.214172 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant