2-chloro-1-(2,2,4,6,7-pentamethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 61045
• Molecular Formular: C16H22ClNO
• Molecular Mass: 279.80498
• Monoisotopic Mass: 279.13899201
• SMILES: N1(c2c(cc(c(c2)C)C)C(CC1(C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2cc(C)c(cc2C(CC1(C)C)C)C
• InChI: InChI=1S/C16H22ClNO/c1-10-6-13-12(3)8-16(4,5)18(15(19)9-17)14(13)7-11(10)2/h6-7,12H,8-9H2,1-5H3
• InChIKey: PAEFRLGIAHYTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,2,4,6,7-pentamethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethanone
• Synonyms: 1-(Chloroacetyl)-2,2,4,6,7-pentamethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD02235220
• PubChem SID: 162026786
• PubChem CID: 3797355

CALCULATED PROPERTIES

• Polarizability: 30.868284 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.74373
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1078367
• LogD (pH = 7.4): 4.1078367
• Log P: 4.1078367
• Molar Refractivity: 80.3887 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false