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

• ChemBase ID: 165515
• Molecular Formular: C9H7Cl2N5
• Molecular Mass: 256.09138
• Monoisotopic Mass: 255.00785061
• SMILES: c1(ccc(c(c1)Cl)c1c(nc(nn1)N)N)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(nc1N)N
• InChI: InChI=1S/C9H7Cl2N5/c10-4-1-2-5(6(11)3-4)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
• InChIKey: HHXRWOXSGOMXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
• IUPAC Traditional name: 6-(2,4-dichlorophenyl)-1,2,4-triazine-3,5-diamine
• Synonyms: 6-(2,4-Dichlorophenyl)-1,2,4-triazine-3,5-diamine; 3,5-Diamino-6-(2,4-dichlorophenyl)-1,2,4-triazine; 3-Dechloro-4-chloro Lamotrigine

Database IDs

• CAS Number: 38943-76-9
• PubChem SID: 162259648
• PubChem CID: 18347897

CALCULATED PROPERTIES

• Acid pKa: 15.00286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3847454
• LogD (pH = 7.4): 1.9131327
• Log P: 1.9265221
• Molar Refractivity: 66.6197 cm^3
• Polarizability: 24.673683 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: WHite Solid
• Melting Point: 230-232°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D226300

A potential impurity of Lamotrigine (L173250).

REFERENCES

• Rees, R., et al.: J. Med. Chem., 15, 859 (1972)
• McNamara, J., et al.: Nature, 399, A15 (1972)