6-chloro-2-N-ethyl-2-N-nitroso-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 175431
• Molecular Formular: C8H13ClN6O
• Molecular Mass: 244.68142
• Monoisotopic Mass: 244.08393675
• SMILES: c1(nc(nc(n1)Cl)N(CC)N=O)NC(C)C
• Canonical SMILES: CCN(c1nc(NC(C)C)nc(n1)Cl)N=O
• InChI: InChI=1S/C8H13ClN6O/c1-4-15(14-16)8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H,10,11,12,13)
• InChIKey: WQSMQGITEZLGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-2-N-nitroso-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-ethyl-4-N-isopropyl-2-N-nitroso-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N2-ethyl-N4-(1-methylethyl)-N2-nitroso-1,3,5-triazine-2,4-diamine; 6-Chloro-N-ethyl-N'-(1-methylethyl)-N-nitroso-1,3,5-triazine-2,4-diamine; N-Nitrosoatrazine

Database IDs

• CAS Number: 56525-09-8
• PubChem SID: 164231341
• PubChem CID: 108077

CALCULATED PROPERTIES

• Acid pKa: 14.06631
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.44815
• LogD (pH = 7.4): 2.44815
• Log P: 2.44815
• Molar Refractivity: 65.7921 cm^3
• Polarizability: 22.341711 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N524800

N-Nitrosoatrazine is an Atrazine (A794600) nitrosation product. Exposing human lymphocyte cultures to N-Nitrosoatrazine resulted in elevated levels of chromosome breakage.

REFERENCES

• Janzowski, C. et al.: ARC Sci. Pub., 31, 329 (1980)
• Meisner, L.F. et al.: Arch. Environ. Cont. Toxicol., 24, 108 (1993):