4-nitrosomorpholine

• ChemBase ID: 131529
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: C1COCCN1N=O
• Canonical SMILES: O=NN1CCOCC1
• InChI: InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
• InChIKey: ZKXDGKXYMTYWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrosomorpholine
• IUPAC Traditional name: N-nitrosomorpholine
• Synonyms: Nitrosomorpholine; 4-Nitrosomorpholine; NSC 139; Nitrosomorpholine; N-Nitrosomorpholine

Database IDs

• CAS Number: 59-89-2
• MDL Number: MFCD00039710
• PubChem SID: 162225807; 24897824
• PubChem CID: 6046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.180226
• LogD (pH = 7.4): -0.17989092
• Log P: -0.17988662
• Molar Refractivity: 29.125 cm^3
• Polarizability: 10.629865 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Low Melting Pale Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: QE7525000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-40
• Safety Statements: 36/37
• 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

DETAILS

Sigma Aldrich - N7382

Biochem/physiol Actions
Tumor initiator in rodent liver, trachea, nasal cavity, esophagus, kidney, lung, and thyroid.1,2
包装
1, 5 mL in glass bottle
Bulk package

Toronto Research Chemicals - N529985

N-Nitrosomorpholine, a frequently used genotoxic model carcinogen. Toxicogenomic analysis of N-Nitrosomorpholine induced changes in rat liver.

REFERENCES

• Cunningham, M., et al.: Toxicol. Sci., 70, 157 (2002)
• Ashida, S., et al.: Cancer Res., 64, 5963 (2002)
• Donninger, H., et al.: Oncogene, 23, 8065 (2002)