2-({4-chloro-6-[(2H5)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile

• ChemBase ID: 165057
• Molecular Formular: C9H13ClN6
• Molecular Mass: 240.69272
• Monoisotopic Mass: 240.08902213
• SMILES: n1c(nc(nc1Cl)NC(C)(C)C#N)NCC
• Canonical SMILES: CCNc1nc(nc(n1)Cl)NC(C#N)(C)C
• InChI: InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: MZZBPDKVEFVLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-chloro-6-[(^2H₅)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile
• IUPAC Traditional name: 2-({4-chloro-6-[(^2H₅)ethylamino]-1,3,5-triazin-2-yl}amino)-2-methylpropanenitrile
• Synonyms: 2-[[4-Chloro-6-(ethylamino-d5)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile; 2-Chloro-4-(ethylamino-d5)-6-(α,α-dimethylcyanomethyl)amino-1,3,5-triazine; 2-[[4-Chloro-6-(ethylamino-d5)-1,3,5-triazin-2-yl]amino]-2-methylpropionitrile; Bladex-d5; Bladex 50WP-d5; Bladex 80WP-d5; Cyanazin; DW 3418-d5; Fortrol-d5; Gramex-d5; SD 15418-d5; WL 19805-d5; Cyanazine-d5

Database IDs

• PubChem SID: 162259190
• PubChem CID: 45038721

CALCULATED PROPERTIES

• Acid pKa: 14.437714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9616804
• LogD (pH = 7.4): 1.9616809
• Log P: 1.9616809
• Molar Refractivity: 67.3195 cm^3
• Polarizability: 22.912937 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Crystalline Solid
• Melting Point: 167.5-169°C

DETAILS

Toronto Research Chemicals - C953502

Labelled Cyanazine (C953500). Selective pre-emergence herbicide.

REFERENCES

• Crayford, J.V., et al.: Pestic. Biochem. Physiol., 2, 295 (1975)