3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-olate

• ChemBase ID: 172190
• Molecular Formular: C9H7Cl2N5O
• Molecular Mass: 272.09078
• Monoisotopic Mass: 271.00276523
• SMILES: c1ccc(c(c1Cl)Cl)c1c(nc([n+](n1)[O-])N)N
• Canonical SMILES: Nc1nc(N)[n+](nc1c1cccc(c1Cl)Cl)[O-]
• InChI: InChI=1S/C9H7Cl2N5O/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16(17)15-7/h1-3H,(H4,12,13,14)
• InChIKey: BYLMIGDGWPCFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-olate
• IUPAC Traditional name: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-olate
• Synonyms: 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine 2-Oxide; Lamotrigine N2-Oxide

Database IDs

• CAS Number: 136565-76-9
• PubChem SID: 164228100
• PubChem CID: 15089895

CALCULATED PROPERTIES

• Acid pKa: 12.9885025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0688615
• LogD (pH = 7.4): 2.0688796
• Log P: 2.068881
• Molar Refractivity: 77.3101 cm^3
• Polarizability: 25.22785 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Yellow Solid
• Melting Point: 265-269°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - L173280

Lamotrigine analog for production of anti-lamotrigine antibodies and use as immunoassay reagent.

REFERENCES

• Doig, M.V., et al.: J. Chromatogr., 554, 181 (1991)