3-bromo-6-phenyl-1,2,4,5-tetrazine

• ChemBase ID: 255839
• Molecular Formular: C8H5BrN4
• Molecular Mass: 237.0561
• Monoisotopic Mass: 235.96975818
• SMILES: c1(nnc(nn1)Br)c1ccccc1
• Canonical SMILES: Brc1nnc(nn1)c1ccccc1
• InChI: InChI=1S/C8H5BrN4/c9-8-12-10-7(11-13-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: FMESVOTUQYIPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-phenyl-1,2,4,5-tetrazine
• IUPAC Traditional name: 3-bromo-6-phenyl-1,2,4,5-tetrazine
• Synonyms: 3-bromo-6-phenyl-1,2,4,5-tetrazine

Database IDs

• MDL Number: MFCD00181709
• PubChem SID: 164311749
• PubChem CID: 2305145

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.712595
• LogD (pH = 7.4): 1.712595
• Log P: 1.712595
• Molar Refractivity: 66.9356 cm^3
• Polarizability: 20.021593 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.812

Product Information

• Purity: 95%