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

• ChemBase ID: 312314
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(c2c(cc(cc2)C)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C12H14ClNO/c1-9-4-5-11-10(7-9)3-2-6-14(11)12(15)8-13/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: YEQHPVJKRJVMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57368-83-9
• MDL Number: MFCD08691894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6102445
• LogD (pH = 7.4): 2.6102445
• Log P: 2.6102445
• Molar Refractivity: 61.7419 cm^3
• Polarizability: 23.586191 Å^3
• Polar Surface Area: 20.31 Å^2