3-chloro-5-methoxypyridine-4-carbaldehyde

• ChemBase ID: 804342
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: n1cc(c(c(c1)OC)C=O)Cl
• Canonical SMILES: COc1cncc(c1C=O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7-3-9-2-6(8)5(7)4-10/h2-4H,1H3
• InChIKey: SDUCMQMOWRBUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 3-chloro-5-methoxypyridine-4-carbaldehyde
• Synonyms: 3-CHLORO-5-METHOXYPYRIDINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 905563-83-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91440386
• LogD (pH = 7.4): 0.91444856
• Log P: 0.91444916
• Molar Refractivity: 41.7531 cm^3
• Polarizability: 15.823148 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%