methyl 2-[methyl(nitroso)amino]acetate

• ChemBase ID: 175516
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: N(CC(=O)OC)(C)N=O
• Canonical SMILES: CN(N=O)CC(=O)OC
• InChI: InChI=1S/C4H8N2O3/c1-6(5-8)3-4(7)9-2/h3H2,1-2H3
• InChIKey: GHWQTFSANJGRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl(nitroso)amino]acetate
• IUPAC Traditional name: methyl 2-[methyl(nitroso)amino]acetate
• Synonyms: 2-(Methylnitrosoamino)acetic Acid Methyl Ester; N-Methyl-N-nitrosoglycine Methyl Ester; Methyl N-Methyl-N-nitrosoglycinate; Methyl N-Nitrososarcosinate; Methyl(carboxymethyl)nitrosamine Methyl Ester; N-Nitroso Sarcosine Methyl Ester

Database IDs

• CAS Number: 51938-19-3
• PubChem SID: 164231426
• PubChem CID: 12222423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3377924
• LogD (pH = 7.4): -0.3375124
• Log P: -0.33750883
• Molar Refractivity: 30.9042 cm^3
• Polarizability: 11.499577 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N546660

A carcinogenic compound.

REFERENCES

• Lu, S., et al.: Cancer Res., 46, 1485 (1986)
• Tricker, A., et al.: Eur. J. Cancer Prev., 6, 226 (1986)