6-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 44052
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)C=O
• Canonical SMILES: O=Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C11H9NO2/c1-7-2-3-10-8(4-7)5-9(6-13)11(14)12-10/h2-6H,1H3,(H,12,14)
• InChIKey: ULNTVPBXVATJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 6-methyl-2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 6-Methyl-2-oxo-1,2-dihydro-3-quinolinecarbaldehyde; 6-Methyl-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde

Database IDs

• CAS Number: 101382-53-0
• MDL Number: MFCD02227050
• PubChem SID: 162048815
• PubChem CID: 906097

CALCULATED PROPERTIES

• Acid pKa: 13.240952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5391905
• LogD (pH = 7.4): 1.5391899
• Log P: 1.5391905
• Molar Refractivity: 55.4693 cm^3
• Polarizability: 19.8272 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C
• Partition Coefficient: 2.136

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%