1-methyl-2-pentyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 304469
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: c1ccc2c(c1)c(=O)cc(n2C)CCCCC
• Canonical SMILES: CCCCCc1cc(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C15H19NO/c1-3-4-5-8-12-11-15(17)13-9-6-7-10-14(13)16(12)2/h6-7,9-11H,3-5,8H2,1-2H3
• InChIKey: CHULATXGEVFYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-pentyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-2-pentylquinolin-4-one
• Synonyms: 1-Methyl-2-pentyl-4(1H)-quinolinone

Database IDs

• CAS Number: 22048-98-2

CALCULATED PROPERTIES

• Acid pKa: 16.924088
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8430774
• LogD (pH = 7.4): 3.8441498
• Log P: 3.8441634
• Molar Refractivity: 73.3996 cm^3
• Polarizability: 27.13813 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5