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

• ChemBase ID: 803106
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C1Cc2c(C(=O)C1)cc(cn2)Cl
• Canonical SMILES: Clc1cnc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C9H8ClNO/c10-6-4-7-8(11-5-6)2-1-3-9(7)12/h4-5H,1-3H2
• InChIKey: RKZNIWFFGNBOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127724-75-8

CALCULATED PROPERTIES

• Acid pKa: 15.776467
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.541373
• LogD (pH = 7.4): 1.5414124
• Log P: 1.5414128
• Molar Refractivity: 46.5508 cm^3
• Polarizability: 18.023977 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%