dibenzyl(nitroso)amine

• ChemBase ID: 175440
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(CN(Cc2ccccc2)N=O)ccccc1
• Canonical SMILES: O=NN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O/c17-15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: RZJLAUZAMYYGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibenzyl(nitroso)amine
• IUPAC Traditional name: N-nitrosodibenzylamine
• Synonyms: N-Nitroso-N-(phenylmethyl)benzenemethanamine; Dibenzylnitrosamine; N,N-Dibenzylnitrosamine; NSC 338; Nitrosodibenzylamine; N-Nitrosodibenzylamine

Database IDs

• CAS Number: 5336-53-8
• PubChem SID: 164231350
• PubChem CID: 21421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4873204
• LogD (pH = 7.4): 3.487557
• Log P: 3.48756
• Molar Refractivity: 69.2757 cm^3
• Polarizability: 26.08157 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: Yellow Low Melting Solid
• Melting Point: 56-58°C

Safety Information

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

DETAILS

Toronto Research Chemicals - N525450

N-Nitrosodibenzylamine (NDBzA) is mutagenic to Salmonella typhimurium and induces DNA strand breaks in isolated rat hepatocytes.

REFERENCES

• Dunn, W., et al.: Bioorg. Chem., 10, 29 (1981)
• Rose, S., et al.: J. Med. Chem., 25, 769 (1981)
• Basak, S., et al.: J. Pharm. Sci., 73, 429 (1981)
• Zielenska, M., et al.: Mutation Res., 180, 11 (1981)