4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

• ChemBase ID: 157150
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: CN(CCCC(=O)c1cccnc1)N=O
• Canonical SMILES: O=NN(CCCC(=O)c1cccnc1)C
• InChI: InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
• InChIKey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
• IUPAC Traditional name: nnk (carcinogen)
• Synonyms: NNK; 4-(Methylnitrosamino)-1-(3-pyridinyl)-1-butanone; 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone; 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone; 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone; 4-(甲基亚硝胺)-1-(3-吡啶基)-1-丁酮; 4-(甲基亚硝氨基)-1-(3-吡啶基)-1-丁酮; 4-N-亚硝基甲基氨-1-(3-吡啶基)丁酮

Database IDs

• CAS Number: 64091-91-4
• EC Number: 000-000-0
• MDL Number: MFCD00274580
• Beilstein Number: 3548355
• PubChem SID: 162251287
• PubChem CID: 47289

CALCULATED PROPERTIES

• Acid pKa: 15.470998
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5703659
• LogD (pH = 7.4): 0.57872987
• Log P: 0.5788377
• Molar Refractivity: 57.2497 cm^3
• Polarizability: 21.183964 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 63-65°C; 65-67°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer
• RTECS: OB6465000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-40-43; 45
• Safety Statements: 36/37; 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H351; H350
• GHS Precautionary statements: P280-P301 + P310; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0%; 98+%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H13N3O2

DETAILS

Sigma Aldrich - 78013

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706031
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 78013.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M325750

This compound was present in the highest concentrations in smokeless tobacco out of the nitrosamines identified. It is likely to be important in the etiology of cancers of the lung, oral cavity, and pancreas in people who use tabacco products. Readily pr

REFERENCES

• Koenigs, L., et al.: Drug Metab. Dispos., 25, 1407 (1997)
• Gu, J., et al.: Toxicol. Appl. Pharmacol., 165, 158 (1997)
• Jalas, J., et al.: Chem. Res. Toxicol., 18, 95(1997)
• Zhu, L., et al.: Drug Metab. Dispos., 34, 1672(1997)