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

• ChemBase ID: 45027
• Molecular Formular: C13H11ClINO2
• Molecular Mass: 375.58941
• Monoisotopic Mass: 374.95230428
• SMILES: c1(c(nc(cc1I)CO)Cl)OCc1ccccc1
• Canonical SMILES: OCc1cc(I)c(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H11ClINO2/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: ARAADPSBHNGSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol
• IUPAC Traditional name: [5-(benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol
• Synonyms: [5-(Benzyloxy)-6-chloro-4-iodo-2-pyridinyl]-methanol; [5-(benzyloxy)-6-chloro-4-iodo-2-pyridinyl]methanol; [5-(Benzyloxy)-6-chloro-4-iodopyridin-2-yl]methanol; 3-(Benzyloxy)-2-chloro-6-(hydroxymethyl)-4-iodopyridine

Database IDs

• CAS Number: 1186405-17-3
• MDL Number: MFCD12827828
• PubChem SID: 162049790
• PubChem CID: 45588355

CALCULATED PROPERTIES

• Acid pKa: 14.14181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3896632
• LogD (pH = 7.4): 3.3896637
• Log P: 3.3896637
• Molar Refractivity: 80.4992 cm^3
• Polarizability: 31.150972 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%