7-fluoro-6-hydroxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 243372
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c12c(=O)[nH]ccc1cc(c(c2)F)O
• Canonical SMILES: Fc1cc2c(cc1O)cc[nH]c2=O
• InChI: InChI=1S/C9H6FNO2/c10-7-4-6-5(3-8(7)12)1-2-11-9(6)13/h1-4,12H,(H,11,13)
• InChIKey: UMMHPVHCEPFMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-6-hydroxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-fluoro-6-hydroxy-2H-isoquinolin-1-one
• Synonyms: 7-fluoro-6-hydroxy-1,2-dihydroisoquinolin-1-one

Database IDs

• MDL Number: MFCD17017944
• PubChem SID: 164299282
• PubChem CID: 45120167

CALCULATED PROPERTIES

• Acid pKa: 7.3285966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1570231
• LogD (pH = 7.4): 0.82942945
• Log P: 1.1633663
• Molar Refractivity: 45.6331 cm^3
• Polarizability: 16.299236 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.633

Product Information

• Purity: 95%