5-amino-2-chloropyridine-4-carbaldehyde

• ChemBase ID: 815753
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(cc(ncc1N)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ncc1N
• InChI: InChI=1S/C6H5ClN2O/c7-6-1-4(3-10)5(8)2-9-6/h1-3H,8H2
• InChIKey: KDFYRFSJTMGUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloropyridine-4-carbaldehyde
• IUPAC Traditional name: 5-amino-2-chloropyridine-4-carbaldehyde
• Synonyms: 5-amino-2-chloroisonicotinaldehyde

Database IDs

• CAS Number: 1060804-23-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1133713
• LogD (pH = 7.4): 1.1133716
• Log P: 1.1133716
• Molar Refractivity: 41.0516 cm^3
• Polarizability: 14.45147 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%