2-methyl-3-(propan-2-yl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 249107
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(=O)c(c([nH]c2c1cccc2)C)C(C)C
• Canonical SMILES: CC(c1c(C)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H15NO/c1-8(2)12-9(3)14-11-7-5-4-6-10(11)13(12)15/h4-8H,1-3H3,(H,14,15)
• InChIKey: AJDNYHSBEVKAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(propan-2-yl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-isopropyl-2-methyl-1H-quinolin-4-one
• Synonyms: 2-methyl-3-(propan-2-yl)-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD13191834
• PubChem SID: 164305017
• PubChem CID: 16090637

CALCULATED PROPERTIES

• Acid pKa: 11.702298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.279111
• LogD (pH = 7.4): 3.2791204
• Log P: 3.279141
• Molar Refractivity: 64.3445 cm^3
• Polarizability: 23.447536 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%