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

• ChemBase ID: 276584
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12C(=O)CCNc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C9H8ClNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
• InChIKey: WOYMBVUWQFWVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-chloro-1,2,3,4-tetrahydroquinolin-4-one; 6-CHLORO-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 21617-20-9
• MDL Number: MFCD09834922
• PubChem SID: 164332494
• PubChem CID: 12479104

CALCULATED PROPERTIES

• Acid pKa: 11.841947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1955075
• LogD (pH = 7.4): 2.196043
• Log P: 2.1960578
• Molar Refractivity: 49.5997 cm^3
• Polarizability: 18.186085 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%; 98%