6-aminopyridine-3-carbaldehyde

• ChemBase ID: 804997
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1c(cnc(c1)N)C=O
• Canonical SMILES: O=Cc1ccc(nc1)N
• InChI: InChI=1S/C6H6N2O/c7-6-2-1-5(4-9)3-8-6/h1-4H,(H2,7,8)
• InChIKey: BMNPVMQSUPTGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridine-3-carbaldehyde
• IUPAC Traditional name: 6-aminopyridine-3-carbaldehyde
• Synonyms: 6-AMINONICOTINALDEHYDE

Database IDs

• CAS Number: 69879-22-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.072016895
• LogD (pH = 7.4): 0.22786704
• Log P: 0.2336073
• Molar Refractivity: 35.499 cm^3
• Polarizability: 12.472967 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%