6-bromophthalazine-1,4-diol

• ChemBase ID: 288747
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: Oc1nnc(O)c2c1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)c(O)nnc2O
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,(H,10,12)(H,11,13)
• InChIKey: UFWQSROUAIPXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromophthalazine-1,4-diol
• IUPAC Traditional name: 6-bromophthalazine-1,4-diol
• Synonyms: 6-Bromophthalazine-1,4-diol

Database IDs

• CAS Number: 76240-49-8
• PubChem SID: 180674278
• PubChem CID: 11379478

CALCULATED PROPERTIES

• Acid pKa: 8.113928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.114775
• LogD (pH = 7.4): 2.0399377
• Log P: 2.1158173
• Molar Refractivity: 52.4262 cm^3
• Polarizability: 20.121233 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%