8-hydroxy-4-methoxy-1-methyl-3-(3-methylbut-2-en-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 306320
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1cc(c2c(c1)c(c(c(=O)n2C)CC=C(C)C)OC)O
• Canonical SMILES: COc1c(CC=C(C)C)c(=O)n(c2c1cccc2O)C
• InChI: InChI=1S/C16H19NO3/c1-10(2)8-9-12-15(20-4)11-6-5-7-13(18)14(11)17(3)16(12)19/h5-8,18H,9H2,1-4H3
• InChIKey: KBMGLVFFJUCSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-4-methoxy-1-methyl-3-(3-methylbut-2-en-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-hydroxy-4-methoxy-1-methyl-3-(3-methylbut-2-en-1-yl)quinolin-2-one
• Synonyms: Glycosolone

Database IDs

• CAS Number: 67879-81-6

CALCULATED PROPERTIES

• Acid pKa: 8.382382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1270545
• LogD (pH = 7.4): 2.0849094
• Log P: 2.1276197
• Molar Refractivity: 80.5782 cm^3
• Polarizability: 30.086908 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder