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

• ChemBase ID: 806498
• Molecular Formular: C3H4BrN5
• Molecular Mass: 190.00136
• Monoisotopic Mass: 188.96500715
• SMILES: n1nc(nc(c1Br)N)N
• Canonical SMILES: Nc1nnc(c(n1)N)Br
• InChI: InChI=1S/C3H4BrN5/c4-1-2(5)7-3(6)9-8-1/h(H4,5,6,7,9)
• InChIKey: TVQHFUWOOKMCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104405-59-6

CALCULATED PROPERTIES

• Acid pKa: 14.507498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4027604
• LogD (pH = 7.4): -0.34121227
• Log P: -0.3403682
• Molar Refractivity: 40.7109 cm^3
• Polarizability: 13.18385 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%