5-(benzyloxy)-2-(chloromethyl)pyridin-4-ol

• ChemBase ID: 45096
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(cc(nc1)CCl)O)OCc1ccccc1
• Canonical SMILES: ClCc1ncc(c(c1)O)OCc1ccccc1
• InChI: InChI=1S/C13H12ClNO2/c14-7-11-6-12(16)13(8-15-11)17-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,15,16)
• InChIKey: GPGCHSWSWRIOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(chloromethyl)pyridin-4-ol
• IUPAC Traditional name: 5-(benzyloxy)-2-(chloromethyl)pyridin-4-ol
• Synonyms: 5-(Benzyloxy)-2-(chloromethyl)-4-pyridinol

Database IDs

• MDL Number: MFCD12922672
• PubChem SID: 162049859
• PubChem CID: 13770876

CALCULATED PROPERTIES

• Acid pKa: 10.376265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6871033
• LogD (pH = 7.4): 2.6870673
• Log P: 2.6875238
• Molar Refractivity: 66.3025 cm^3
• Polarizability: 25.805317 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 179 °C; 178-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%