2-(quinolin-2-yl)propanedial

• ChemBase ID: 10111
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1ccc2c(c1)ccc(n2)C(C=O)C=O
• Canonical SMILES: O=CC(c1ccc2c(n1)cccc2)C=O
• InChI: InChI=1S/C12H9NO2/c14-7-10(8-15)12-6-5-9-3-1-2-4-11(9)13-12/h1-8,10H
• InChIKey: BGCDOBZPKOBWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-2-yl)propanedial
• IUPAC Traditional name: 2-(quinolin-2-yl)propanedial
• Synonyms: (Quinolin-2-yl)propane-1,3-dial; 2-(Quinolin-2-yl)malonaldehyde; 2-quinolinylmalonaldehyde; 2-(2-Quinolyl)malondialdehyde; 2-(quinolin-2-yl)propanedial

Database IDs

• CAS Number: 40070-84-6
• MDL Number: MFCD01941303; MFCD01569245
• PubChem SID: 160973418
• PubChem CID: 2737259

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.9371033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5494385
• LogD (pH = 7.4): 0.97816104
• Log P: 1.5719454
• Molar Refractivity: 55.3558 cm^3
• Polarizability: 22.618368 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 200-202°C(dec)
• Hydrophobicity(logP): 1.044

Safety Information

• Storage Warning: Corrosive
• TSCA Listed: false

Product Information

• Purity: 95%