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

• ChemBase ID: 12971
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: c12c(N(C(CC1C)(C)C)C(=O)CCl)ccc(c2)OC
• Canonical SMILES: ClCC(=O)N1c2ccc(cc2C(CC1(C)C)C)OC
• InChI: InChI=1S/C15H20ClNO2/c1-10-8-15(2,3)17(14(18)9-16)13-6-5-11(19-4)7-12(10)13/h5-7,10H,8-9H2,1-4H3
• InChIKey: URNUWVIPNDXJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 376371-15-2
• MDL Number: MFCD02242243
• PubChem SID: 160976278
• PubChem CID: 3144306

CALCULATED PROPERTIES

• Acid pKa: 16.746508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9233227
• LogD (pH = 7.4): 2.9233227
• Log P: 2.9233227
• Molar Refractivity: 76.7695 cm^3
• Polarizability: 29.867037 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false