5-chloro-2-methoxypyridine-4-carbaldehyde

• ChemBase ID: 815758
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cc(ncc1Cl)OC)C=O
• Canonical SMILES: COc1ncc(c(c1)C=O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-2-5(4-10)6(8)3-9-7/h2-4H,1H3
• InChIKey: LWEZPNUSAGRBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-methoxypyridine-4-carbaldehyde
• Synonyms: 5-chloro-2-methoxyisonicotinaldehyde

Database IDs

• CAS Number: 1060810-36-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5089064
• LogD (pH = 7.4): 1.5089067
• Log P: 1.5089067
• Molar Refractivity: 42.0666 cm^3
• Polarizability: 15.816407 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%