[5-(benzyloxy)-6-chloropyridin-2-yl]methanol

• ChemBase ID: 45172
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: n1c(c(OCc2ccccc2)ccc1CO)Cl
• Canonical SMILES: OCc1ccc(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H12ClNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-7,16H,8-9H2
• InChIKey: NFQCWYRJDVHJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(benzyloxy)-6-chloropyridin-2-yl]methanol
• IUPAC Traditional name: [5-(benzyloxy)-6-chloropyridin-2-yl]methanol
• Synonyms: [5-(Benzyloxy)-6-chloro-2-pyridinyl]methanol

Database IDs

• MDL Number: MFCD13193074
• PubChem SID: 162049935
• PubChem CID: 45588069

CALCULATED PROPERTIES

• Acid pKa: 14.223772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4607127
• LogD (pH = 7.4): 2.460719
• Log P: 2.460719
• Molar Refractivity: 67.1367 cm^3
• Polarizability: 25.948706 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%