8-hydroxy-2-methylquinolin-1-ium-1-olate

• ChemBase ID: 310630
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [n+]1(c2c(O)cccc2ccc1C)[O-]
• Canonical SMILES: Oc1cccc2c1[n+]([O-])c(cc2)C
• InChI: InChI=1S/C10H9NO2/c1-7-5-6-8-3-2-4-9(12)10(8)11(7)13/h2-6,12H,1H3
• InChIKey: HFRZWXVRWSIHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-2-methylquinolin-1-ium-1-olate
• IUPAC Traditional name: 8-hydroxy-2-methylquinolin-1-ium-1-olate
• Synonyms: 2-methyl-8-quinolinol 1-oxide

Database IDs

• CAS Number: 63543-87-3
• MDL Number: MFCD00168978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89392465
• LogD (pH = 7.4): 0.4572853
• Log P: 0.9114239
• Molar Refractivity: 50.363 cm^3
• Polarizability: 19.782454 Å^3
• Polar Surface Area: 47.17 Å^2