[methyl(nitroso)amino]methyl acetate

• ChemBase ID: 105693
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: CN(COC(=O)C)N=O
• Canonical SMILES: O=NN(COC(=O)C)C
• InChI: InChI=1S/C4H8N2O3/c1-4(7)9-3-6(2)5-8/h3H2,1-2H3
• InChIKey: WBXQXRXMGCOVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [methyl(nitroso)amino]methyl acetate
• IUPAC Traditional name: [methyl(nitroso)amino]methyl acetate
• Synonyms: NITROSO(ACETOXYMETHYL) METHYLAMINE

Database IDs

• CAS Number: 56856-83-8
• PubChem SID: 162092163
• PubChem CID: 42016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1003361
• LogD (pH = 7.4): -0.100262776
• Log P: -0.10026184
• Molar Refractivity: 30.3038 cm^3
• Polarizability: 11.499577 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: AI9150000

DETAILS

MP Biomedicals - 02193770

A stable derivative of dimethylnitrosamine metabolite.

REFERENCES

• Frank, N., et al., Biochem. Pharm. , 29 : 383-7 (1980).