[methyl(nitro)amino]methanol

• ChemBase ID: 175214
• Molecular Formular: C2H6N2O3
• Molecular Mass: 106.08064
• Monoisotopic Mass: 106.03784206
• SMILES: OCN(C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N(CO)C
• InChI: InChI=1S/C2H6N2O3/c1-3(2-5)4(6)7/h5H,2H2,1H3
• InChIKey: JHGCGSAFHMIQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [methyl(nitro)amino]methanol
• IUPAC Traditional name: [methyl(nitro)amino]methanol
• Synonyms: (Methylnitroamino)methanol; 2-Nitro-2-aza-1-propanol; Nitromethylmethanolamine

Database IDs

• CAS Number: 32818-80-7
• PubChem SID: 164231124
• PubChem CID: 119262

CALCULATED PROPERTIES

• Acid pKa: 13.575458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6791111
• LogD (pH = 7.4): -0.6791114
• Log P: -0.6791111
• Molar Refractivity: 22.9036 cm^3
• Polarizability: 8.260609 Å^3
• Polar Surface Area: 69.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493975

A metabolite of N-Nitrodimethylamine. This metabolite is mutagenic only to S. typhimurium TA100 at low concentrations and toxic above 2 .mu.mol/plate.

REFERENCES

• Hradec, J., et al.: Carcinogenesis, 9, 847 (1988)
• Pool, B.L., et al.: Food Chem. Toxicol., 24, 685 (1988)