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

• ChemBase ID: 113490
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: n1(c(=O)n(nc(c1=O)Br)C)C
• Canonical SMILES: O=c1n(C)nc(c(=O)n1C)Br
• InChI: InChI=1S/C5H6BrN3O2/c1-8-4(10)3(6)7-9(2)5(8)11/h1-2H3
• InChIKey: NOBKVAHZFMBMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dimethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• IUPAC Traditional name: 6-bromo-2,4-dimethyl-1,2,4-triazine-3,5-dione
• Synonyms: 6-Bromo-2,4-dimethyl-2H-[1,2,4]triazine-3,5-dione; 6-bromo-2,4-dimethyl-1,2,4-triazine-3,5(2H,4H)-dione

Database IDs

• CAS Number: 15870-78-7
• MDL Number: MFCD01926319
• PubChem SID: 162097911
• PubChem CID: 260563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16860363
• LogD (pH = 7.4): 0.16860363
• Log P: 0.16860363
• Molar Refractivity: 41.2113 cm^3
• Polarizability: 15.546317 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Partition Coefficient: 0.13053
• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%; 95+%