3-aminopyridine-4-carbaldehyde hydrochloride

• ChemBase ID: 813197
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: Cl.n1cc(c(cc1)C=O)N
• Canonical SMILES: O=Cc1ccncc1N.Cl
• InChI: InChI=1S/C6H6N2O.ClH/c7-6-3-8-2-1-5(6)4-9;/h1-4H,7H2;1H
• InChIKey: WJJGPBLUQRCKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carbaldehyde hydrochloride
• IUPAC Traditional name: 3-aminopyridine-4-carbaldehyde hydrochloride
• Synonyms: 3-AMINO-4-PYRIDINECARBOXYALDEHYDE HYDROCHLORIDE

Database IDs

• CAS Number: 927891-97-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2849341
• LogD (pH = 7.4): 0.2890964
• Log P: 0.2891498
• Molar Refractivity: 35.1855 cm^3
• Polarizability: 12.475106 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%