2-(quinolin-4-yl)propanedial

• ChemBase ID: 275022
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1(c2c(ncc1)cccc2)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccnc2c1cccc2)C=O
• InChI: InChI=1S/C12H9NO2/c14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12/h1-9H
• InChIKey: MSOVDGWTDZNQGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-4-yl)propanedial
• IUPAC Traditional name: 2-(quinolin-4-yl)propanedial
• Synonyms: 2-(quinolin-4-yl)propanedial; 4-quinolinylmalonaldehyde

Database IDs

• CAS Number: 40070-84-6
• MDL Number: MFCD06801281
• PubChem SID: 164330932
• PubChem CID: 3855944

CALCULATED PROPERTIES

• Acid pKa: 7.962367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1837975
• LogD (pH = 7.4): 1.0809575
• Log P: 1.1860951
• Molar Refractivity: 55.7278 cm^3
• Polarizability: 22.61792 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%