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

• ChemBase ID: 30006
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: N1(C(C=C(c2c1cccc2)C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2C(=CC1(C)C)C
• InChI: InChI=1S/C14H16ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-8H,9H2,1-3H3
• InChIKey: BBTOCXSDAYZGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00526442
• PubChem SID: 160993313
• PubChem CID: 834650

CALCULATED PROPERTIES

• Acid pKa: 16.706783
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9700553
• LogD (pH = 7.4): 2.9700553
• Log P: 2.9700553
• Molar Refractivity: 71.0023 cm^3
• Polarizability: 27.173002 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