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

• ChemBase ID: 802243
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c1cc2c(c(c1)Cl)C(=O)CCN2
• Canonical SMILES: O=C1CCNc2c1c(Cl)ccc2
• InChI: InChI=1S/C9H8ClNO/c10-6-2-1-3-7-9(6)8(12)4-5-11-7/h1-3,11H,4-5H2
• InChIKey: IPGWKHAWNXWEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 5-CHLORO-1,2,3,4-TETRAHYDROQUINOLIN-4-ONE

Database IDs

• CAS Number: 21617-16-3

CALCULATED PROPERTIES

• Acid pKa: 11.735773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1955955
• LogD (pH = 7.4): 2.196039
• Log P: 2.1960578
• Molar Refractivity: 49.5997 cm^3
• Polarizability: 18.212118 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%