6-chloro-2-N-(2H5)ethyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 166311
• Molecular Formular: C5H8ClN5
• Molecular Mass: 173.60352
• Monoisotopic Mass: 173.04682296
• SMILES: c1(nc(nc(n1)Cl)NCC)N
• Canonical SMILES: CCNc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
• InChIKey: IVENSCMCQBJAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-(^2H₅)ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-(^2H₅)ethyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N2-(ethyl-d5)-1,3,5-triazine-2,4-diamine; 2-Amino-4-chloro-6-(ethylamino-d5)-s-triazine; Atrazine-desisopropyl-d5; DIA-d5; Deethylsimazine-d5; Deisopropylatrazine-d5; Desethylsimazine-d5; F 703-d5; G 28279-d5; NSC 13909-d5; Desisopropyl Atrazine-d5

Database IDs

• PubChem SID: 162260444
• PubChem CID: 45038866

CALCULATED PROPERTIES

• Acid pKa: 14.942425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1190454
• LogD (pH = 7.4): 1.1224706
• Log P: 1.1225145
• Molar Refractivity: 47.555 cm^3
• Polarizability: 15.727383 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: hite Solid
• Melting Point: 174-176°C

Safety Information

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

DETAILS

Toronto Research Chemicals - D290152

A labelled metabolite of Atrazine (ATR) (A794600).

REFERENCES

• Compton, D., et al.: Eur. J. Pharmacol., 110, 157 (1985)
• Das, P., et al.: Toxicol. Sci., 59, 127 (1985)
• Das, P., et al.: Life Sci., 73, 3123 (1985)
• Coban, A., et al.: J. Neurochem., 100, 1177 (1985)