4-chloro-6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 814739
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cnc(c1)OC)C=O)Cl
• Canonical SMILES: COc1ncc(c(c1)Cl)C=O
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-2-6(8)5(4-10)3-9-7/h2-4H,1H3
• InChIKey: OROBBYBZRHQYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-methoxypyridine-3-carbaldehyde
• Synonyms: 4-chloro-6-methoxynicotinaldehyde

Database IDs

• CAS Number: 1060806-50-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5088965
• LogD (pH = 7.4): 1.5089066
• Log P: 1.5089067
• Molar Refractivity: 42.0666 cm^3
• Polarizability: 15.813064 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%