1-(4-chloro-2-methylquinolin-3-yl)ethan-1-one

• ChemBase ID: 804773
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: C(=O)(C)c1c(c2c(cccc2)nc1C)Cl
• Canonical SMILES: CC(=O)c1c(C)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C12H10ClNO/c1-7-11(8(2)15)12(13)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3
• InChIKey: AQGFSEWPELITRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methylquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-2-methylquinolin-3-yl)ethanone
• Synonyms: 1-(4-CHLORO-2-METHYLQUINOLIN-3-YL)ETHANONE

Database IDs

• CAS Number: 138770-67-9

CALCULATED PROPERTIES

• Acid pKa: 15.359628
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4210386
• LogD (pH = 7.4): 2.4239259
• Log P: 2.4239628
• Molar Refractivity: 59.7784 cm^3
• Polarizability: 24.336035 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%