4-chloro-5-methoxypyridine-2-carbaldehyde

• ChemBase ID: 814953
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cnc(c1)C=O)OC)Cl
• Canonical SMILES: COc1cnc(cc1Cl)C=O
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-3-9-5(4-10)2-6(7)8/h2-4H,1H3
• InChIKey: VQFYHMPKQNJQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060801-63-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.588781
• LogD (pH = 7.4): 1.5889896
• Log P: 1.5889922
• Molar Refractivity: 41.3679 cm^3
• Polarizability: 15.818684 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%