5-aminopyridine-3-carbaldehyde

• ChemBase ID: 815026
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1c(cncc1N)C=O
• Canonical SMILES: Nc1cc(C=O)cnc1
• InChI: InChI=1S/C6H6N2O/c7-6-1-5(4-9)2-8-3-6/h1-4H,7H2
• InChIKey: QOBYBONVTQJWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyridine-3-carbaldehyde
• IUPAC Traditional name: 5-aminopyridine-3-carbaldehyde
• Synonyms: 5-aminonicotinaldehyde

Database IDs

• CAS Number: 859987-03-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38914257
• LogD (pH = 7.4): -0.36122096
• Log P: -0.36085021
• Molar Refractivity: 35.1855 cm^3
• Polarizability: 12.4742775 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%