2-(quinolin-2-yl)acetaldehyde

• ChemBase ID: 816139
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: C(C=O)c1ccc2c(cccc2)n1
• Canonical SMILES: O=CCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9NO/c13-8-7-10-6-5-9-3-1-2-4-11(9)12-10/h1-6,8H,7H2
• InChIKey: HZYCUVLOBNNEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-yl)acetaldehyde
• IUPAC Traditional name: 2-(quinolin-2-yl)acetaldehyde
• Synonyms: 2-(QUINOLIN-2-YL)ACETALDEHYDE

Database IDs

• CAS Number: 399005-55-1

CALCULATED PROPERTIES

• Acid pKa: 13.065143
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9879644
• LogD (pH = 7.4): 1.9957812
• Log P: 1.9958829
• Molar Refractivity: 49.9895 cm^3
• Polarizability: 20.749302 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%