5-amino-4-chloropyridine-2-carbaldehyde

• ChemBase ID: 815027
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(c(cnc(c1)C=O)N)Cl
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)N
• InChI: InChI=1S/C6H5ClN2O/c7-5-1-4(3-10)9-2-6(5)8/h1-3H,8H2
• InChIKey: VMXBACGDSDGSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060804-22-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9173271
• LogD (pH = 7.4): 0.9177324
• Log P: 0.91773754
• Molar Refractivity: 39.6051 cm^3
• Polarizability: 14.413735 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%