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

• ChemBase ID: 114824
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12c(nc(cc2)Cl)CCCC1=O
• Canonical SMILES: Clc1ccc2c(n1)CCCC2=O
• InChI: InChI=1S/C9H8ClNO/c10-9-5-4-6-7(11-9)2-1-3-8(6)12/h4-5H,1-3H2
• InChIKey: GWDDFDLEOYOZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-chloro-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2-Chloro-7,8-dihydro-6H-quinolin-5-one

Database IDs

• CAS Number: 124467-36-3
• MDL Number: MFCD08692066
• PubChem SID: 162100251
• PubChem CID: 592839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7615898
• LogD (pH = 7.4): 1.76159
• Log P: 1.76159
• Molar Refractivity: 47.6121 cm^3
• Polarizability: 18.071486 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.942137

PROPERTIES

Physical Property

• Partition Coefficient: 1.795

Product Information

• Purity: 95+%; 98%