2-chloro-5-methoxypyridine-4-carbaldehyde

• ChemBase ID: 814954
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cc(ncc1OC)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ncc1OC
• InChI: InChI=1S/C7H6ClNO2/c1-11-6-3-9-7(8)2-5(6)4-10/h2-4H,1H3
• InChIKey: UQVOGDSQASPDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060801-65-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1346262
• LogD (pH = 7.4): 1.1346263
• Log P: 1.1346263
• Molar Refractivity: 42.8144 cm^3
• Polarizability: 15.847655 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%