2-(quinolin-3-yl)acetaldehyde

• ChemBase ID: 803320
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: C(C=O)c1cc2c(cccc2)nc1
• Canonical SMILES: O=CCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO/c13-6-5-9-7-10-3-1-2-4-11(10)12-8-9/h1-4,6-8H,5H2
• InChIKey: VBDZVURSSPHSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(quinolin-3-yl)acetaldehyde
• Synonyms: 2-(QUINOLIN-3-YL)ACETALDEHYDE

Database IDs

• CAS Number: 545423-95-8

CALCULATED PROPERTIES

• Acid pKa: 13.591393
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5872169
• LogD (pH = 7.4): 1.6097366
• Log P: 1.6100326
• Molar Refractivity: 50.3615 cm^3
• Polarizability: 20.748667 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%