2-chloro-1-(2,2,4,6-tetramethyl-1,2-dihydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 30209
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(cc2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccc(cc2C(=CC1(C)C)C)C
• InChI: InChI=1S/C15H18ClNO/c1-10-5-6-13-12(7-10)11(2)8-15(3,4)17(13)14(18)9-16/h5-8H,9H2,1-4H3
• InChIKey: NDIMAIQKDJIOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,2,4,6-tetramethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(2,2,4,6-tetramethyl-2H-quinolin-1-yl)-ethanone

Database IDs

• MDL Number: MFCD02235323
• PubChem SID: 160993516
• PubChem CID: 763088

CALCULATED PROPERTIES

• Acid pKa: 16.709732
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4834766
• LogD (pH = 7.4): 3.4834766
• Log P: 3.4834766
• Molar Refractivity: 76.0435 cm^3
• Polarizability: 28.936928 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false