[(1,1-2H2)ethyl](2H3)methylnitrosoamine

• ChemBase ID: 175456
• Molecular Formular: C3H8N2O
• Molecular Mass: 88.10842
• Monoisotopic Mass: 88.06366289
• SMILES: N(CC)(C)N=O
• Canonical SMILES: CN(N=O)CC
• InChI: InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3
• InChIKey: RTDCJKARQCRONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,1-^2H₂)ethyl](^2H₃)methylnitrosoamine
• IUPAC Traditional name: (1,1-^2H₂)ethyl(^2H₃)methylnitrosoamine
• Synonyms: N-Methyl-N-nitrosoethanamine-d3; N-Nethyl-N-nitrosoethylamine-d3; Ethylmethylnitrosamine-d3; Methylethylnitrosamine-d3; Methylethylnitrosoamine-d3; N-Methyl-N-nitrosoethylamine-d3; N-Nitroso-N-methylethylamine-d3; N-Nitrosomethylethylamine-d3; NEMA-d3; Nitrosomethylethylamine-d3; N-Nitrosoethylmethylamine-d3 (Major)

Database IDs

• PubChem SID: 164231366
• PubChem CID: 71751129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39478242
• LogD (pH = 7.4): 0.39541367
• Log P: 0.39542177
• Molar Refractivity: 24.7991 cm^3
• Polarizability: 8.758625 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Clear Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N525952

Labelled NEMA (N525950). One of the N-nitrosamines found in the water sources and water treatment process. Carcinogen.

REFERENCES

• Raska, I., et al.: Bioorg. Med. Chem., 13, 6830 (2005)
• Puzyn, T., et al.: Environ. Sci. Technol., 42, 5189 (2005)