1-(4-methylquinolin-3-yl)ethan-1-one

• ChemBase ID: 815633
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: C(=O)(C)c1c(c2c(cccc2)nc1)C
• Canonical SMILES: CC(=O)c1cnc2c(c1C)cccc2
• InChI: InChI=1S/C12H11NO/c1-8-10-5-3-4-6-12(10)13-7-11(8)9(2)14/h3-7H,1-2H3
• InChIKey: FBXBMGNVOLRDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylquinolin-3-yl)ethanone
• Synonyms: 1-(4-methylquinolin-3-yl)ethanone

Database IDs

• CAS Number: 81355-39-7

CALCULATED PROPERTIES

• Acid pKa: 15.778537
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1798718
• LogD (pH = 7.4): 2.2016833
• Log P: 2.2019694
• Molar Refractivity: 55.4233 cm^3
• Polarizability: 22.498112 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%