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

• ChemBase ID: 813940
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C1C(=O)c2c(CC1)c(ccn2)Cl
• Canonical SMILES: O=C1CCCc2c1nccc2Cl
• InChI: InChI=1S/C9H8ClNO/c10-7-4-5-11-9-6(7)2-1-3-8(9)12/h4-5H,1-3H2
• InChIKey: MOZOIUMAPPVOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 4-chloro-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 4-chloro-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 1196156-61-2

CALCULATED PROPERTIES

• Acid pKa: 15.396413
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0532985
• LogD (pH = 7.4): 2.0533466
• Log P: 2.0533473
• Molar Refractivity: 46.6026 cm^3
• Polarizability: 18.018751 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%