[5-(benzyloxy)-6-bromo-4-iodopyridin-2-yl]methanol

• ChemBase ID: 50694
• Molecular Formular: C13H11BrINO2
• Molecular Mass: 420.04041
• Monoisotopic Mass: 418.9017886
• SMILES: c1(c(nc(cc1I)CO)Br)OCc1ccccc1
• Canonical SMILES: OCc1cc(I)c(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H11BrINO2/c14-13-12(11(15)6-10(7-17)16-13)18-8-9-4-2-1-3-5-9/h1-6,17H,7-8H2
• InChIKey: UONIVNSGZDAIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(benzyloxy)-6-bromo-4-iodopyridin-2-yl]methanol
• IUPAC Traditional name: [5-(benzyloxy)-6-bromo-4-iodopyridin-2-yl]methanol
• Synonyms: [5-(Benzyloxy)-6-bromo-4-iodo-2-pyridinyl]methanol

Database IDs

• MDL Number: MFCD14581625
• PubChem SID: 162055457
• PubChem CID: 45588409

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5397165
• Log P: 3.5397165
• Molar Refractivity: 83.0981 cm^3
• Polarizability: 32.18035 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.126895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5397158

PROPERTIES

Physical Property

• Melting Point: 133 - 136 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%