4-(6-amino-4-hydroxy-2-methylquinolin-3-yl)butan-2-one

• ChemBase ID: 30051
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c(c(c(nc1ccc(c2)N)C)CCC(=O)C)O
• Canonical SMILES: CC(=O)CCc1c(C)nc2c(c1O)cc(cc2)N
• InChI: InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18)
• InChIKey: KPXPUAOOEMFAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-amino-4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• IUPAC Traditional name: 4-(6-amino-4-hydroxy-2-methylquinolin-3-yl)butan-2-one
• Synonyms: 4-(6-Amino-4-hydroxy-2-methyl-quinolin-3-yl)-butan-2-one

Database IDs

• MDL Number: MFCD01143183
• PubChem SID: 160993358
• PubChem CID: 790314

CALCULATED PROPERTIES

• Acid pKa: 11.662073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5363528
• LogD (pH = 7.4): 1.5416304
• Log P: 1.5417218
• Molar Refractivity: 70.7118 cm^3
• Polarizability: 27.88725 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false