2-hydroxy-7-methylquinoline-3-carbaldehyde

• ChemBase ID: 35792
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c(cc2c1cc(cc2)C)C=O)O
• Canonical SMILES: O=Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C11H9NO2/c1-7-2-3-8-5-9(6-13)11(14)12-10(8)4-7/h2-6H,1H3,(H,12,14)
• InChIKey: CYCWXKDJRZUITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-7-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-7-methylquinoline-3-carbaldehyde
• Synonyms: 2-Hydroxy-7-methylquinoline-3-carbaldehyde; 2-Hydroxy-7-methylquinoline-3-carbaldehyde

Database IDs

• CAS Number: 80231-41-0
• MDL Number: MFCD02239524
• PubChem SID: 160999099
• PubChem CID: 765518

CALCULATED PROPERTIES

• Acid pKa: 10.467704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.297689
• LogD (pH = 7.4): 3.2973497
• Log P: 3.2977164
• Molar Refractivity: 53.8989 cm^3
• Polarizability: 21.216572 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - CBR00433

Other Notes
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Legal Information
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