2-chloro-6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 798913
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1c(c(nc(c1)OC)Cl)C=O
• Canonical SMILES: COc1ccc(c(n1)Cl)C=O
• InChI: InChI=1S/C7H6ClNO2/c1-11-6-3-2-5(4-10)7(8)9-6/h2-4H,1H3
• InChIKey: QXHZQUBXMXEKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-methoxypyridine-3-carbaldehyde
• Synonyms: 2-chloro-6-methoxynicotinaldehyde

Database IDs

• CAS Number: 95652-80-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7290839
• LogD (pH = 7.4): 1.7290839
• Log P: 1.7290839
• Molar Refractivity: 43.1279 cm^3
• Polarizability: 15.86845 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%