5,7-difluoro-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 814126
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: c1(cc2c(c(c1)F)cc[nH]c2=O)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C9H5F2NO/c10-5-3-7-6(8(11)4-5)1-2-12-9(7)13/h1-4H,(H,12,13)
• InChIKey: UPMMWGJWLOPPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 5,7-difluoro-2H-isoquinolin-1-one
• Synonyms: 5,7-difluoroisoquinolin-1(2H)-one

Database IDs

• CAS Number: 475994-56-0

CALCULATED PROPERTIES

• Acid pKa: 12.553612
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6096336
• LogD (pH = 7.4): 1.609631
• Log P: 1.6096336
• Molar Refractivity: 43.8686 cm^3
• Polarizability: 15.428767 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%