5-(benzyloxy)-6-chloro-4-iodopyridine-2-carbaldehyde

• ChemBase ID: 61847
• Molecular Formular: C13H9ClINO2
• Molecular Mass: 373.57353
• Monoisotopic Mass: 372.93665421
• SMILES: c1(c(nc(cc1I)C=O)Cl)OCc1ccccc1
• Canonical SMILES: O=Cc1cc(I)c(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H9ClINO2/c14-13-12(11(15)6-10(7-17)16-13)18-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: ANPGINPOPHSNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-6-chloro-4-iodopyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-6-chloro-4-iodopyridine-2-carbaldehyde
• Synonyms: 5-(Benzyloxy)-6-chloro-4-iodo-2-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD20921577
• PubChem SID: 162027586
• PubChem CID: 66545173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.462587
• LogD (pH = 7.4): 4.462587
• Log P: 4.462587
• Molar Refractivity: 80.4043 cm^3
• Polarizability: 30.612877 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%