3-iodo-2,5,6-trimethoxypyridine-4-carbaldehyde

• ChemBase ID: 102022
• Molecular Formular: C9H10INO4
• Molecular Mass: 323.08447
• Monoisotopic Mass: 322.96545581
• SMILES: c1(c(nc(c(c1C=O)OC)OC)OC)I
• Canonical SMILES: COc1nc(OC)c(c(c1OC)C=O)I
• InChI: InChI=1S/C9H10INO4/c1-13-7-5(4-12)6(10)8(14-2)11-9(7)15-3/h4H,1-3H3
• InChIKey: IQNXSIWIOKWLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2,5,6-trimethoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 3-iodo-2,5,6-trimethoxypyridine-4-carbaldehyde
• Synonyms: 3-Iodo-2,5,6-trimethoxyisonicotinaldehyde

Database IDs

• PubChem SID: 162105678
• PubChem CID: 71300172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1129215
• LogD (pH = 7.4): 2.1129215
• Log P: 2.1129215
• Molar Refractivity: 63.8642 cm^3
• Polarizability: 24.356676 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%