ethyl(methyl)nitrosoamine

• ChemBase ID: 175455
• 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: ethyl(methyl)nitrosoamine
• IUPAC Traditional name: N-methyl-N-nitrosoethamine
• Synonyms: N-Methyl-N-nitrosoethanamine; N-Nethyl-N-nitrosoethylamine; Ethylmethylnitrosamine; Methylethylnitrosamine; Methylethylnitrosoamine; N-Methyl-N-nitrosoethylamine; N-Nitroso-N-methylethylamine; N-Nitrosomethylethylamine; NEMA; Nitrosomethylethylamine; N-Nitrosoethylmethylamine

Database IDs

• CAS Number: 10595-95-6
• PubChem SID: 164231365
• PubChem CID: 25418

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; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - 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)