6-bromo-1,2,4-triazine-3,5-diol

• ChemBase ID: 815894
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: n1nc(nc(c1Br)O)O
• Canonical SMILES: Oc1nnc(c(n1)O)Br
• InChI: InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
• InChIKey: VNTFEWXYAOATFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,4-triazine-3,5-diol
• IUPAC Traditional name: 6-bromo-1,2,4-triazine-3,5-diol
• Synonyms: 6-BROMO-1,2,4-TRIAZINE-3,5-DIOL

CALCULATED PROPERTIES

• Acid pKa: 9.110687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71024793
• LogD (pH = 7.4): 0.70208067
• Log P: 0.7103531
• Molar Refractivity: 35.2719 cm^3
• Polarizability: 12.32344 Å^3
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%