6-chloro-4-phenyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 260074
• Molecular Formular: C15H10ClNO
• Molecular Mass: 255.699
• Monoisotopic Mass: 255.04509163
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C15H10ClNO/c16-11-6-7-14-13(8-11)12(9-15(18)17-14)10-4-2-1-3-5-10/h1-9H,(H,17,18)
• InChIKey: IJUHQVBVAUVMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-phenyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-4-phenyl-1H-quinolin-2-one
• Synonyms: 6-chloro-4-phenyl-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD00545821
• PubChem SID: 164315984
• PubChem CID: 878295

CALCULATED PROPERTIES

• Acid pKa: 13.617932
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6343856
• LogD (pH = 7.4): 3.6343853
• Log P: 3.6343856
• Molar Refractivity: 83.6367 cm^3
• Polarizability: 27.594213 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%