6-bromophthalazin-1-ol

• ChemBase ID: 287796
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: Oc1c2ccc(Br)cc2cnn1
• Canonical SMILES: Brc1ccc2c(c1)cnnc2O
• 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-bromophthalazin-1-ol
• IUPAC Traditional name: 6-bromophthalazin-1-ol
• Synonyms: 6-Bromophthalazin-1(2H)-one

Database IDs

• CAS Number: 75884-70-7
• PubChem SID: 180673327
• PubChem CID: 11535918

CALCULATED PROPERTIES

• Acid pKa: 8.318515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8242445
• LogD (pH = 7.4): 1.7761743
• Log P: 1.8249251
• Molar Refractivity: 50.1318 cm^3
• Polarizability: 19.434647 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%