4-(4-chlorophenyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 804733
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: c1cc2c(cc1)C(CC(=O)N2)c1ccc(cc1)Cl
• Canonical SMILES: O=C1Nc2ccccc2C(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClNO/c16-11-7-5-10(6-8-11)13-9-15(18)17-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H,17,18)
• InChIKey: LGKWQCRGNWXKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(4-CHLOROPHENYL)-3,4-DIHYDROQUINOLIN-2(1H)-ONE

Database IDs

• CAS Number: 16880-72-1

CALCULATED PROPERTIES

• Acid pKa: 13.75924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5414865
• LogD (pH = 7.4): 3.5414865
• Log P: 3.5414865
• Molar Refractivity: 73.6343 cm^3
• Polarizability: 27.76821 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%