nitrosobis(propan-2-yl)amine

• ChemBase ID: 175446
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(N(C(C)C)N=O)(C)C
• Canonical SMILES: CC(N(C(C)C)N=O)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3
• InChIKey: AUIKJTGFPFLMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrosobis(propan-2-yl)amine
• IUPAC Traditional name: di-I-propylnitrosoamine
• Synonyms: N-(1-Methylethyl)-N-nitroso-2-propanamine; 1,1'-Dimethyl-N-nitrosodiethylamine; Diisopropyl-N-nitrosamine; Diisopropylnitrosamine; Nitrosodiisopropylamine; NSC 336; N-Nitrosodiisopropylamine

Database IDs

• CAS Number: 601-77-4
• PubChem SID: 164231356
• PubChem CID: 11758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5850574
• LogD (pH = 7.4): 1.5853757
• Log P: 1.5853798
• Molar Refractivity: 38.3853 cm^3
• Polarizability: 14.25424 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Benzene; Dichloromethane
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - N525600

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)