6-bromo-1,2,4-triazin-3-amine

• ChemBase ID: 801227
• Molecular Formular: C3H3BrN4
• Molecular Mass: 174.98672
• Monoisotopic Mass: 173.95410812
• SMILES: n1nc(ncc1Br)N
• Canonical SMILES: Nc1ncc(nn1)Br
• InChI: InChI=1S/C3H3BrN4/c4-2-1-6-3(5)8-7-2/h1H,(H2,5,6,8)
• InChIKey: WIBIPFPOGMLYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,2,4-triazin-3-amine
• IUPAC Traditional name: 6-bromo-1,2,4-triazin-3-amine
• Synonyms: 6-BROMO-1,2,4-TRIAZIN-3-AMINE

Database IDs

• CAS Number: 69249-22-5

CALCULATED PROPERTIES

• Acid pKa: 14.312664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.105903685
• LogD (pH = 7.4): -0.105899885
• Log P: -0.10589979
• Molar Refractivity: 35.697 cm^3
• Polarizability: 12.003444 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%