4-bromopyridazine-3,6-diol

• ChemBase ID: 278564
• Molecular Formular: C4H3BrN2O2
• Molecular Mass: 190.98282
• Monoisotopic Mass: 189.93778935
• SMILES: n1c(c(cc(n1)O)Br)O
• Canonical SMILES: Oc1nnc(c(c1)Br)O
• InChI: InChI=1S/C4H3BrN2O2/c5-2-1-3(8)6-7-4(2)9/h1H,(H,6,8)(H,7,9)
• InChIKey: BMASTHFFAMGJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyridazine-3,6-diol
• IUPAC Traditional name: 4-bromopyridazine-3,6-diol
• Synonyms: 4-bromopyridazine-3,6-diol

Database IDs

• MDL Number: MFCD01077935
• PubChem SID: 164334474
• PubChem CID: 254942

CALCULATED PROPERTIES

• Acid pKa: 6.902061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1097056
• LogD (pH = 7.4): 0.5201801
• Log P: 1.1263405
• Molar Refractivity: 35.976 cm^3
• Polarizability: 12.990479 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%