1-nitrosopiperidine

• ChemBase ID: 132126
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: C1CCN(CC1)N=O
• Canonical SMILES: O=NN1CCCCC1
• InChI: InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
• InChIKey: UWSDONTXWQOZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrosopiperidine
• IUPAC Traditional name: N-nitrosopiperidine
• Synonyms: 1-Nitrosopiperidine; 1-Nitrosopiperidine; NPI; NPIP; NSC 138; N-Nitrosopiperidine; 1-亚硝基哌啶

Database IDs

• CAS Number: 100-75-4
• EC Number: 202-886-6
• MDL Number: MFCD00023652
• PubChem SID: 24897764; 162226403
• PubChem CID: 7526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88849235
• LogD (pH = 7.4): 0.8889738
• Log P: 0.88898
• Molar Refractivity: 32.1925 cm^3
• Polarizability: 11.702389 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil
• Density: 1.06 g/mL(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: TN2100000
• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-40
• Safety Statements: 53-23-26-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H351
• GHS Precautionary statements: P281-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - N6007

Biochem/physiol Actions
Carcinogen that induces benign and malignant tumors of the respiratory tract, stomach and esophagus in rodents; potent nasal carcinogen in rats.

Toronto Research Chemicals - N545370

A carcinogenic nitrosocompound.

REFERENCES

• Bos, J., et al.: Cancer Res., 49, 4682 (1989)
• Wong, H., et al.: Carcinogenesis, 24, 291 (1989)
• Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (1989)
• Gonzalez, M., et al.: Bioorg. Med. Chem., 13, 601 (1989)