6-bromo-5-hydroxy-4-iodopyridine-2-carbaldehyde

• ChemBase ID: 65611
• Molecular Formular: C6H3BrINO2
• Molecular Mass: 327.90199
• Monoisotopic Mass: 326.83918834
• SMILES: c1c(nc(c(c1I)O)Br)C=O
• Canonical SMILES: O=Cc1cc(I)c(c(n1)Br)O
• InChI: InChI=1S/C6H3BrINO2/c7-6-5(11)4(8)1-3(2-10)9-6/h1-2,11H
• InChIKey: FOMPDHJYDDSBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-hydroxy-4-iodopyridine-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-5-hydroxy-4-iodopyridine-2-carbaldehyde
• Synonyms: 6-Bromo-5-hydroxy-4-iodopicolinaldehyde

Database IDs

• MDL Number: MFCD20486990
• PubChem SID: 162031350
• PubChem CID: 71299111

CALCULATED PROPERTIES

• Acid pKa: 4.2397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6294776
• LogD (pH = 7.4): 1.1755419
• Log P: 2.7422726
• Molar Refractivity: 53.9083 cm^3
• Polarizability: 20.606237 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%