bis(2H3)methyl(nitroso)amine

• ChemBase ID: 134721
• Molecular Formular: C2H6N2O
• Molecular Mass: 74.08184
• Monoisotopic Mass: 74.04801282
• SMILES: CN(C)N=O
• Canonical SMILES: O=NN(C)C
• InChI: InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3
• InChIKey: UMFJAHHVKNCGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl(nitroso)amine
• IUPAC Traditional name: bis(^2H₃)methyl(nitroso)amine
• Synonyms: N-Nitrosodimethylamine-d6; N-Nitrosodi-N-methylamine-d6; Dimethylnitrosamine-d6; NDMA-d6; NSC 23226-d6; N-Nitrosodimethylamine-d6; N-亚硝基二甲胺-d6

Database IDs

• CAS Number: 17829-05-9
• MDL Number: MFCD00144986
• PubChem SID: 162228997; 24881311
• PubChem CID: 146418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.037811242
• LogD (pH = 7.4): 0.038603622
• Log P: 0.038613822
• Molar Refractivity: 20.0505 cm^3
• Polarizability: 6.93889 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil
• Boiling Point: 153 °C/774 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 1.086 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3382
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-25-26-48/25-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H350-H372-H411
• GHS Precautionary statements: P201-P260-P273-P284-P301 + P310-P310
• RID/ADR: UN 3382 6.1/PG 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 80.00 by atom % calculation
• Linear Formula: (CD3)2NNO

DETAILS

Sigma Aldrich - 591068

Packaging
100 mg in glass bottle
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 - N525627

A labelled highly toxic semi-volatile organic compound and a suspected human carcinogen. It induces liver tumors in rats after chronic exposure to low doses.

REFERENCES

• Peto, R. et al.: Cancer Res., 51, 6452 (1991)
• Lee, E. et al.: J. Pharm. Pharmacol., 55, 1169 (1991)