4-iodo-2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 50756
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(c(nccc1I)OC)C=O
• Canonical SMILES: COc1nccc(c1C=O)I
• InChI: InChI=1S/C7H6INO2/c1-11-7-5(4-10)6(8)2-3-9-7/h2-4H,1H3
• InChIKey: GNBKAOHTTIVAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-iodo-2-methoxypyridine-3-carbaldehyde
• Synonyms: 4-Iodo-2-methoxynicotinaldehyde; 4-Iodo-2-methoxypyridine-3-carboxaldehyde

Database IDs

• CAS Number: 158669-26-2
• MDL Number: MFCD05662396
• PubChem SID: 162055519
• PubChem CID: 10038381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8337964
• LogD (pH = 7.4): 1.8338064
• Log P: 1.8338065
• Molar Refractivity: 50.6243 cm^3
• Polarizability: 19.20468 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%