2-amino-6-chloropyridine-3-carbaldehyde

• ChemBase ID: 814230
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1c(c(nc(c1)Cl)N)C=O
• Canonical SMILES: Nc1nc(Cl)ccc1C=O
• InChI: InChI=1S/C6H5ClN2O/c7-5-2-1-4(3-10)6(8)9-5/h1-3H,(H2,8,9)
• InChIKey: IOLHHGBKOCKPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6-chloropyridine-3-carbaldehyde
• Synonyms: 2-amino-6-chloronicotinaldehyde

Database IDs

• CAS Number: 58584-61-5

CALCULATED PROPERTIES

• Acid pKa: 19.51366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7077247
• LogD (pH = 7.4): 1.7078278
• Log P: 1.7078291
• Molar Refractivity: 41.3651 cm^3
• Polarizability: 14.464168 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%