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

• ChemBase ID: 12972
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: c1cc2c(cc1)C(CC(N2C(=O)CCl)(C)C)C
• Canonical SMILES: ClCC(=O)N1c2ccccc2C(CC1(C)C)C
• InChI: InChI=1S/C14H18ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-7,10H,8-9H2,1-3H3
• InChIKey: YPFUVGDVQKAHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14036-98-7
• MDL Number: MFCD02235672
• PubChem SID: 160976279
• PubChem CID: 3144307

CALCULATED PROPERTIES

• Acid pKa: 16.741209
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0809941
• LogD (pH = 7.4): 3.0809941
• Log P: 3.0809941
• Molar Refractivity: 70.3063 cm^3
• Polarizability: 27.34095 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