8-aminoquinoline-7-carbaldehyde

• ChemBase ID: 52805
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: n1cccc2ccc(c(c12)N)C=O
• Canonical SMILES: O=Cc1ccc2c(c1N)nccc2
• InChI: InChI=1S/C10H8N2O/c11-9-8(6-13)4-3-7-2-1-5-12-10(7)9/h1-6H,11H2
• InChIKey: ZAMLCNSCTZZXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminoquinoline-7-carbaldehyde
• IUPAC Traditional name: 8-aminoquinoline-7-carbaldehyde
• Synonyms: 8-Aminoquinoline-7-carbaldehyde

Database IDs

• CAS Number: 158753-17-4
• MDL Number: MFCD11110554
• PubChem SID: 162057568
• PubChem CID: 11052098

CALCULATED PROPERTIES

• Acid pKa: 17.016726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6641172
• LogD (pH = 7.4): 1.6644723
• Log P: 1.6644769
• Molar Refractivity: 51.2637 cm^3
• Polarizability: 20.000988 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%