3-chloro-5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 802447
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C1Cc2c(CC1=O)cc(cn2)Cl
• Canonical SMILES: Clc1cc2CC(=O)CCc2nc1
• InChI: InChI=1S/C9H8ClNO/c10-7-3-6-4-8(12)1-2-9(6)11-5-7/h3,5H,1-2,4H2
• InChIKey: RHTQDKRVYNXUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 3-chloro-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 3-CHLORO-5,6,7,8-TETRAHYDROQUINOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.546042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5061435
• LogD (pH = 7.4): 1.5065649
• Log P: 1.5065705
• Molar Refractivity: 46.4057 cm^3
• Polarizability: 18.037527 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%