8-fluoro-1,2-dihydrophthalazin-1-one

• ChemBase ID: 800788
• Molecular Formular: C8H5FN2O
• Molecular Mass: 164.1365032
• Monoisotopic Mass: 164.03859101
• SMILES: c1cc(c2c(=O)[nH]ncc2c1)F
• Canonical SMILES: Fc1cccc2c1c(=O)[nH]nc2
• InChI: InChI=1S/C8H5FN2O/c9-6-3-1-2-5-4-10-11-8(12)7(5)6/h1-4H,(H,11,12)
• InChIKey: CXOKUCQMCZWKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 8-fluoro-2H-phthalazin-1-one
• Synonyms: 8-fluorophthalazin-1(2H)-one

Database IDs

• CAS Number: 23928-53-2

CALCULATED PROPERTIES

• Acid pKa: 9.931985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1325766
• LogD (pH = 7.4): 1.1314623
• Log P: 1.1325909
• Molar Refractivity: 42.3939 cm^3
• Polarizability: 14.742025 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%