N-cyclohexyl-N-nitrosocyclohexanamine

• ChemBase ID: 175444
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C1CCCC(C1)N(C1CCCCC1)N=O
• Canonical SMILES: O=NN(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C12H22N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
• InChIKey: CYMNKXLBEMEABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-nitrosocyclohexanamine
• IUPAC Traditional name: N-nitrosodicyclohexylamine
• Synonyms: N-cyclohexyl-N-nitrosocyclohexanamine; Dicyclohexylnitrosamine; N,N-Dicyclohexylnitrosamine; NSC 337; N-Nitrosodicyclohexylamine

Database IDs

• CAS Number: 947-92-2
• PubChem SID: 164231354
• PubChem CID: 13697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6368592
• LogD (pH = 7.4): 3.6371512
• Log P: 3.6371548
• Molar Refractivity: 62.0789 cm^3
• Polarizability: 23.840498 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 95-97°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N525550

A novel anti-androgenic compound. A carcinogenic agent.

REFERENCES

• Singer, G., et al.: Chem-Biol. Interact.,19, 133 (1977)
• Chou, J., et al.: J. Med. Chem., 22, 792 (1977)
• Dunn, W., et al.: Bioorg. Chem., 10, 29 (1977)
• Basak, S., et al.: J. Pharm. Sci., 73, 429 (1977)