dimethyl(nitroso)amine

• ChemBase ID: 128521
• 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: dimethyl(nitroso)amine
• IUPAC Traditional name: nitrosodimethylamine
• Synonyms: Dimethylnitrosamine; N-Nitrosodimethylamine; N-Nitrosodimethylamine; N-Nitrosodi-N-methylamine; NDMA; NSC 23226; 二甲基亚硝胺; N-亚硝基二甲胺

Database IDs

• CAS Number: 62-75-9
• EC Number: 200-549-8
• MDL Number: MFCD00002053
• PubChem SID: 24872088; 24897837; 162222828
• PubChem CID: 6124
• CHEBI ID: 35807
• CHEMBL: 117311
• Chemspider ID: 5894
• KEGG ID: C14704
• MeSH Name: Dimethylnitrosamine
• Wikipedia Title: N-Nitrosodimethylamine

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: 290 mg mL^-1 (at 20 °C) in water; Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Liquid; Yellow, transparent liquid
• Boiling Point: 153 °C/774 mmHg; 153 °C/774 mmHg(lit.); 153.05°C (426.2K)
• Flash Point: 141.8 °F; 61 °C; 61.0 °C
• Density: 1.005 g mL^-1; 1.01 g/mL(lit.)
• Refractive Index: 1.437; n20/D 1.437(lit.)
• Vapor Pressure: 5 mmHg ( 20 °C); 700 Pa (at 20 °C)
• Partition Coefficient: -0.496
• Std enthalpy of combustion: 1.65 MJ mol^-1

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: IQ0525000
• 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; r45, r25, r26, r48/25, r51/53
• Safety Statements: 53-45-61; s45
• EU Index: 612-077-00-3
• GHS Pictograms: gHS environment; gHS health hazard; gHS skull and crossbones; GHS06; GHS08; GHS09
• GHS Signal Word: DANGER; Danger
• LD50: 37.0 mg kg^-1 (oral, rat)
• GHS Hazard statements: 301, 330, 350, 372, 411; H301-H330-H350-H372-H411
• GHS Precautionary statements: 260, 273, 284, 301+310, 310; P201-P260-P273-P284-P301 + P310-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 3382 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; reagent grade
• Packaging: ampule of 100 mg
• Suitability: suitable for TO-7 per EPA - TO
• Description: Bulk package
• Feature: standard type calibration
• Linear Formula: (CH3)2NNO

DETAILS

Sigma Aldrich - N7756

Biochem/physiol Actions
诱发大、小鼠出现胃癌、肝癌、肾癌和肺癌。

Sigma Aldrich - N25001

Biochem/physiol Actions
Induces gastric, liver, kidney and lung cancer in mice and rats.

Sigma Aldrich - 48552

Application
N-Nitrosodimethylamine
Biochem/physiol Actions
Induces gastric, liver, kidney and lung cancer in mice and rats.

Toronto Research Chemicals - N525625

A 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)