4-(4-hydroxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 188494
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(c(c2c(nc1C)cccc2)O)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C14H15NO2/c1-9(16)7-8-11-10(2)15-13-6-4-3-5-12(13)14(11)17/h3-6H,7-8H2,1-2H3,(H,15,17)
• InChIKey: JJTBQQQQMUTHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• Synonyms: 4-(4-hydroxy-2-methylquinolin-3-yl)butan-2-one

Database IDs

• CAS Number: 37126-99-1
• MDL Number: MFCD01143176
• PubChem SID: 164244404
• PubChem CID: 790307

CALCULATED PROPERTIES

• Acid pKa: 10.16186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.36907
• LogD (pH = 7.4): 2.3698893
• Log P: 2.370648
• Molar Refractivity: 66.0114 cm^3
• Polarizability: 26.764566 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds