6-bromo-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

• ChemBase ID: 71685
• Molecular Formular: C3H2BrN3O2
• Molecular Mass: 191.97088
• Monoisotopic Mass: 190.93303832
• SMILES: [nH]1c(=O)[nH]nc(c1=O)Br
• Canonical SMILES: Brc1n[nH]c(=O)[nH]c1=O
• 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-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-bromo-2,4-dihydro-1,2,4-triazine-3,5-dione
• Synonyms: 6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione; 6-Bromo-1,2,4-triazine-3,5(2H,4H)-dione; 5-Bromo-6-azauracil; 6-Bromo-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione; 5-Bromo-6-azauracil; 6-Bromo-2H-[1,2,4]triazine-3,5-dione

Database IDs

• CAS Number: 4956-05-2
• MDL Number: MFCD00128423; MFCD00154757
• PubChem SID: 162037133
• PubChem CID: 151240

CALCULATED PROPERTIES

• Acid pKa: 6.5193195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3179169
• LogD (pH = 7.4): -1.174905
• Log P: -0.2787485
• Molar Refractivity: 31.4179 cm^3
• Polarizability: 12.044191 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C; 232-235°C
• Partition Coefficient: 0.06653
• Hydrophobicity(logP): 0.02

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 95%; 95+%