3-[1-(2H3)methylpyrrolidin-2-yl]pyridine

• ChemBase编号: 151014
• 分子式: C10H14N2
• 平均质量: 162.23156
• 单一同位素质量: 162.11569846
• SMILES: CN1CCCC1c1cccnc1
• Canonical SMILES: CN1CCCC1c1cccnc1
• InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
• InChIKey: SNICXCGAKADSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(^2H₃)methylpyrrolidin-2-yl]pyridine
• IUPAC传统名: 3-[1-(^2H₃)methylpyrrolidin-2-yl]pyridine
• 别名: DL-尼古丁-甲基-d3; DL-Nicotine-(methyl-d3); 3-[1-(Methyl-d3)-2-pyrrolidinyl]pyridine; (±)-Nicotine-d3; (±)-3-[1-(Methyl-d3)-2-pyrrolidinyl)pyridine; (R,S)-Nicotine-d3; 1-(Methyl-d3)-2-(3-pyridyl)pyrrolidine; DL-Nicotine-d3; rac-Nicotine-d3

登记号

• CAS号: 69980-24-1
• MDL号: MFCD00190489
• PubChem SID: 24872452; 162245173
• PubChem CID: 10630878

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• 摩尔折射率: 49.655 cm^3
• 极化性: 19.449352 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Ethyl Acetate
• 外观: Pale Yellow Oil
• 沸点: 247 °C/745 mmHg(lit.); 42°C/0.5 mm
• 密度: 1.029 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.5265(lit.)
• 质量偏移: M+3

安全信息

• 保存条件: Refrigerator
• 保存注意事项: May Turn Brown on Exposure to Light or Air
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1654
• 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): 2
• 危险公开号: 25-27-51/53
• 安全公开号: 36/37-45-61
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H310
• GHS警示性声明: P280-P301 + P310-P302 + P350-P310
• RID/ADR: UN 1654 6.1/PG 2

产品相关信息

• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 165.22 by atom % calculation
• Empirical Formula (Hill Notation): C10D3H11N2

详细说明

Sigma Aldrich - 489077

包装
50 mg in ampule
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 - N412425

Labelled rac-Nicotine (N412420). Nicotine is an alkaloid isolated from plants. Nicotine is an active stimulant, having both addictive and carcinogenic properties. Nicotine can be absorbed through the alimentary canal, respiratory tract and intact skin. Ni

参考文献

• Ferretti, G., et al.: J. Med. Chem., 45, 4724 (2002)
• Guillen, M., et al.: J. Agric. Food Chem., 53, 1093 (2002)
• Ramunno, A., et al.: Bioorg. Med. Chem. Lett., 15, 3237 (2002)
• Alburges, M., et al.: Eur. J. Pharmacol., 573, 124 (2002)