6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine

• ChemBase ID: 175517
• Molecular Formular: C7H11ClN6O
• Molecular Mass: 230.65484
• Monoisotopic Mass: 230.06828668
• SMILES: c1(nc(nc(n1)N(CC)N=O)NCC)Cl
• Canonical SMILES: CCNc1nc(Cl)nc(n1)N(N=O)CC
• InChI: InChI=1S/C7H11ClN6O/c1-3-9-6-10-5(8)11-7(12-6)14(4-2)13-15/h3-4H2,1-2H3,(H,9,10,11,12)
• InChIKey: OKVLOVNSJIXWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N,4-N-diethyl-2-N-nitroso-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Chloro-N2,N4-diethyl-N2-nitroso-1,3,5-triazine-2,4-diamine; N-Nitroso Simazine

Database IDs

• CAS Number: 6494-81-1
• PubChem SID: 164231427
• PubChem CID: 165503

CALCULATED PROPERTIES

• Acid pKa: 14.4445505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.031575
• LogD (pH = 7.4): 2.031575
• Log P: 2.031575
• Molar Refractivity: 61.3733 cm^3
• Polarizability: 20.528261 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N546680

A N-nitroso compound of the triazine pesticides Simazine.

REFERENCES

• Bakkan, G., et al.: J. Med. Chem., 43, 4534 (2000)
• Serra, J., et al.: Chem. Res. Toxicol., 14, 1535 (2000)