5-chloro-6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 812280
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1c(c(cc(c1)C=O)Cl)OC
• Canonical SMILES: COc1ncc(cc1Cl)C=O
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-6(8)2-5(4-10)3-9-7/h2-4H,1H3
• InChIKey: IZBHWLYKWKYMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-6-methoxypyridine-3-carbaldehyde
• Synonyms: 3-CHLORO-5-FORMYL-2-METHOXYPYRIDINE

Database IDs

• CAS Number: 132865-44-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5089053
• LogD (pH = 7.4): 1.5089066
• Log P: 1.5089067
• Molar Refractivity: 42.0666 cm^3
• Polarizability: 15.828354 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%