4-chloro-2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 814740
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(c(ncc1)OC)C=O)Cl
• Canonical SMILES: COc1nccc(c1C=O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-5(4-10)6(8)2-3-9-7/h2-4H,1H3
• InChIKey: FURZPPOFSODEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-methoxypyridine-3-carbaldehyde
• Synonyms: 4-chloro-2-methoxynicotinaldehyde

Database IDs

• CAS Number: 1008451-58-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5088882
• LogD (pH = 7.4): 1.5089065
• Log P: 1.5089067
• Molar Refractivity: 42.0666 cm^3
• Polarizability: 15.8144455 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%