1-(4-hydroxy-2-methylquinolin-3-yl)ethan-1-one

• ChemBase ID: 812637
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C(=O)(C)c1c(c2c(cccc2)nc1C)O
• Canonical SMILES: CC(=O)c1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C12H11NO2/c1-7-11(8(2)14)12(15)9-5-3-4-6-10(9)13-7/h3-6H,1-2H3,(H,13,15)
• InChIKey: QNEXQTCWKYICPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-2-methylquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-2-methylquinolin-3-yl)ethanone
• Synonyms: 1-(4-HYDROXY-2-METHYLQUINOLIN-3-YL)ETHANONE

Database IDs

• CAS Number: 91569-13-0

CALCULATED PROPERTIES

• Acid pKa: 10.0417795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1658664
• LogD (pH = 7.4): 2.165374
• Log P: 2.1663527
• Molar Refractivity: 56.9545 cm^3
• Polarizability: 23.060144 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%