2-chloro-1-(2,2,4,6-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 12973
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: c12c(N(C(CC1C)(C)C)C(=O)CCl)ccc(c2)C
• Canonical SMILES: ClCC(=O)N1c2ccc(cc2C(CC1(C)C)C)C
• InChI: InChI=1S/C15H20ClNO/c1-10-5-6-13-12(7-10)11(2)8-15(3,4)17(13)14(18)9-16/h5-7,11H,8-9H2,1-4H3
• InChIKey: GIEOIPYAFRVDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,2,4,6-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,2,4,6-tetramethyl-3,4-dihydroquinolin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(2,2,4,6-tetramethyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone

Database IDs

• CAS Number: 364745-60-8
• MDL Number: MFCD02240001
• PubChem SID: 160976280
• PubChem CID: 3144308

CALCULATED PROPERTIES

• Acid pKa: 16.744078
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5944154
• LogD (pH = 7.4): 3.5944154
• Log P: 3.5944154
• Molar Refractivity: 75.3475 cm^3
• Polarizability: 29.104322 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