2-chloro-1-(2,2,4,7-tetramethyl-1,2-dihydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 12932
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c12c(N(C(C=C1C)(C)C)C(=O)CCl)cc(cc2)C
• Canonical SMILES: ClCC(=O)N1c2cc(C)ccc2C(=CC1(C)C)C
• InChI: InChI=1S/C15H18ClNO/c1-10-5-6-12-11(2)8-15(3,4)17(13(12)7-10)14(18)9-16/h5-8H,9H2,1-4H3
• InChIKey: GQJUBLVBZSKFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,2,4,7-tetramethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,2,4,7-tetramethylquinolin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(2,2,4,7-tetramethyl-2H-quinolin-1-yl)-ethanone

Database IDs

• CAS Number: 28745-09-7
• MDL Number: MFCD02241001
• PubChem SID: 160976239
• PubChem CID: 3143207

CALCULATED PROPERTIES

• Acid pKa: 16.706463
• 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: 28.936995 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