6,8-dichloro-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 815881
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1c(c2c(cc1Cl)c(=O)cc([nH]2)C)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)cc([nH]2)C
• InChI: InChI=1S/C10H7Cl2NO/c1-5-2-9(14)7-3-6(11)4-8(12)10(7)13-5/h2-4H,1H3,(H,13,14)
• InChIKey: VNMHNSLATBRUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6,8-dichloro-2-methyl-1H-quinolin-4-one
• Synonyms: 6,8-DICHLORO-2-METHYL-4(1H)-QUINOLINONE

Database IDs

• CAS Number: 1204-16-6

CALCULATED PROPERTIES

• Acid pKa: 10.455355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3600874
• LogD (pH = 7.4): 3.3597288
• Log P: 3.360092
• Molar Refractivity: 60.4474 cm^3
• Polarizability: 21.697655 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%