6-bromo-1,2-dihydrophthalazin-1-one

• ChemBase ID: 804748
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1(ccc2c(=O)[nH]ncc2c1)Br
• Canonical SMILES: Brc1ccc2c(c1)cn[nH]c2=O
• InChI: InChI=1S/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
• InChIKey: QMONLZVJOOMKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 6-bromo-2H-phthalazin-1-one
• Synonyms: 6-BROMOPHTHALAZIN-1(2H)-ONE

Database IDs

• CAS Number: 75884-70-7

CALCULATED PROPERTIES

• Acid pKa: 10.943808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7586402
• LogD (pH = 7.4): 1.7585316
• Log P: 1.7586416
• Molar Refractivity: 49.8003 cm^3
• Polarizability: 17.915728 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%