5-amino-6-chloropyridine-3-carbaldehyde

• ChemBase ID: 815029
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1c(cnc(c1N)Cl)C=O
• Canonical SMILES: O=Cc1cnc(c(c1)N)Cl
• InChI: InChI=1S/C6H5ClN2O/c7-6-5(8)1-4(3-10)2-9-6/h1-3H,8H2
• InChIKey: IREQYSRKNPTADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-amino-6-chloropyridine-3-carbaldehyde
• Synonyms: 5-amino-6-chloronicotinaldehyde

Database IDs

• CAS Number: 1060804-25-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46336916
• LogD (pH = 7.4): 0.4633716
• Log P: 0.46337163
• Molar Refractivity: 41.0516 cm^3
• Polarizability: 14.466259 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%