8-chloro-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 816146
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1c(c2c(cc1)C(=O)CCN2)Cl
• Canonical SMILES: O=C1CCNc2c1cccc2Cl
• InChI: InChI=1S/C9H8ClNO/c10-7-3-1-2-6-8(12)4-5-11-9(6)7/h1-3,11H,4-5H2
• InChIKey: SZZZZSAMIAZSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 8-CHLORO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 21617-11-8

CALCULATED PROPERTIES

• Acid pKa: 11.424869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1959698
• LogD (pH = 7.4): 2.196019
• Log P: 2.1960578
• Molar Refractivity: 49.5997 cm^3
• Polarizability: 18.200994 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%