bis[2-methyl(1,1-2H2)propyl](nitroso)amine

• ChemBase ID: 175448
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C(CN(CC(C)C)N=O)(C)C
• Canonical SMILES: CC(CN(CC(C)C)N=O)C
• InChI: InChI=1S/C8H18N2O/c1-7(2)5-10(9-11)6-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: XLZCLFRMPCBSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[2-methyl(1,1-^2H₂)propyl](nitroso)amine
• IUPAC Traditional name: bis[2-methyl(1,1-^2H₂)propyl](nitroso)amine
• Synonyms: 2-Methyl-N-(2-methylpropyl)-N-nitroso-1-propanamine-d4; 2,2'-Dimethyl-N-nitrosodipropylamine-d4; Diisobutylnitrosamine-d4; Diisobutylnitrosoamine-d4; N,N-Diisobutylnitrosamine-d4; N-Nitroso-di-iso-butylamine-d4; NSC 134-d4; N-Nitrosodiisobutylamine-d4

Database IDs

• PubChem SID: 164231358
• PubChem CID: 71751125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5267527
• LogD (pH = 7.4): 2.5272143
• Log P: 2.5272202
• Molar Refractivity: 47.5389 cm^3
• Polarizability: 17.931774 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Brown Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N525612

Labelled N-Nitrosodiisobutylamine (N525610). N-Nitrosodiisobutylamine is a nitrosoamine compound that shows carcinogenic effect.

REFERENCES

• Scanlan, R., et al.: Cancer Res., 43, 2435 (1983)
• Spiegelhalder, B., et al.: Carcinogenesis, 4, 1147 (1983)
• Lijinsky, W., et al.: Mutat. Res., 443, 129 (1983)
• Robichova, S., et al.: Chem. Biol. Interact., 148, 163 (1983)