6-(2,3-dichlorophenyl)(3,5,6-13C3)-1,2,4-triazine-3,5-diamine

• ChemBase ID: 172184
• Molecular Formular: C9H7Cl2N5
• Molecular Mass: 259.06934451
• Monoisotopic Mass: 258.01791512
• SMILES: c1ccc(c(c1Cl)Cl)[13c]1[13c](n[13c](nn1)N)N
• Canonical SMILES: N[13c]1nn[13c]([13c](n1)N)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/i7+1,8+1,9+1
• InChIKey: PYZRQGJRPPTADH-ULEDQSHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dichlorophenyl)(3,5,6-^1^3C₃)-1,2,4-triazine-3,5-diamine
• IUPAC Traditional name: 6-(2,3-dichlorophenyl)(3,5,6-^1^3C₃)-1,2,4-triazine-3,5-diamine
• Synonyms: 6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-diamine-13C3; 3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazine-13C3; BW 430C-13C3; LTG-13C3; Lamictal-13C3; Lamictal XR-13C3; Lamotrigin-13C3; Lamotrigine-13C3

Database IDs

• CAS Number: 1188265-38-4
• PubChem SID: 164228094
• PubChem CID: 45039644

CALCULATED PROPERTIES

• Acid pKa: 14.979241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4001383
• LogD (pH = 7.4): 1.9137787
• Log P: 1.9265221
• Molar Refractivity: 66.6197 cm^3
• Polarizability: 24.699194 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 213-216°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L173252

An isotopically labelled Lamotrigine (L173250), an anticonvulsant. Inhibits glutamate release, possible through inhibition of Sodium, Potassium and Calcium currents. Used in treatment of bipolar depression.

REFERENCES

• Miller, A.A., et al.: Epilepsia, 27, 483 (1986)
• Grunze, et al.: Neuropsychobiology, 38, 131 (1986)
• Calabrese, J.R., et al.: J. Clin. Psychiatry, 60, 79 (1986)