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

• ChemBase编号: 157150
• 分子式: C10H13N3O2
• 平均质量: 207.22912
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
• IUPAC传统名: nnk (carcinogen)
• 别名: 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; 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

登记号

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

理论计算性质

• Acid pKa: 15.470998
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5703659
• LogD (pH = 7.4): 0.57872987
• Log P: 0.5788377
• 摩尔折射率: 57.2497 cm^3
• 极化性: 21.183964 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 63-65°C; 65-67°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer
• RTECS编号: OB6465000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-40-43; 45
• 安全公开号: 36/37; 53-45
• TSCA收录: 否
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H351; H350
• GHS警示性声明: P280-P301 + P310; P281-P201-P202-P308+P313-P405-P501A
• 个人保护装置: 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

产品相关信息

• 纯度: ≥98.0%; 98+%
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H13N3O2

详细说明

Sigma Aldrich - 78013

General description
用于 Supelco MIP SPE 滤筒的标准品。有关更多信息，请索取 Supelco 资料 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

参考文献

• 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)