2-{[2-hydroxy(2H4)ethyl](nitroso)amino}(2H4)ethan-1-ol

• ChemBase ID: 135037
• Molecular Formular: C4H10N2O3
• Molecular Mass: 134.1338
• Monoisotopic Mass: 134.06914219
• SMILES: C(CO)N(CCO)N=O
• Canonical SMILES: OCCN(N=O)CCO
• InChI: InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
• InChIKey: YFCDLVPYFMHRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-hydroxy(^2H₄)ethyl](nitroso)amino}(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-{[2-hydroxy(^2H₄)ethyl](nitroso)amino}(^2H₄)ethanol
• Synonyms: N-Nitrosobis(2-hydroxyethyl)-d8-amine; N-Nitrosodiethan-d8-olamine; 2,2’-(Nitrosoimino)bisethanol-d8; Diethanolnitrosamine-d8; N,N-Diethanolnitrosamine-d8; N-Nitrosodiethanolamine-d8; NDELA-d8; Nitrosobis(2-hydroxyethyl)amine-d8; 二乙醇亚硝胺-d8

Database IDs

• CAS Number: 1173019-53-8
• MDL Number: MFCD04118291
• PubChem SID: 162229312
• PubChem CID: 46782564

CALCULATED PROPERTIES

• Acid pKa: 15.21911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.34193
• LogD (pH = 7.4): -1.3415945
• Log P: -1.3415902
• Molar Refractivity: 32.6351 cm^3
• Polarizability: 11.962571 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Oil
• Flash Point: 11 °C; 51.8 °F
• Mass Shift: M+8

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Toxic (T)
• UN Number: 1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 45
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 142.02 by atom % calculation
• Linear Formula: ONN(CD2CD2OH)2

DETAILS

Sigma Aldrich - 616443

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - N525202

A potent liver carcinogen in several species of animals, is one of the most widespread N-nitroso compounds in the human environment.

REFERENCES

• Lowe, G., et al.: J. Biol. Chem., 255, 3944 (1980)
• Preussmann, R., et al.: Cancer Res., 42, 5167 (1980)
• Eisenbrand, G., et al.: J. Cancer Res. Clin. Oncol., 76, 108 (1980)
• Lijinsky, W., et al.: Carcinogenesis, 6, 1679 (1980)