2-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase编号: 175110
• 分子式: C10H14N2
• 平均质量: 162.23156
• 单一同位素质量: 162.11569846
• SMILES: c1cnc(cc1)C1CCCN1C
• Canonical SMILES: CN1CCCC1c1ccccn1
• InChI: InChI=1S/C10H14N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7,10H,4,6,8H2,1H3
• InChIKey: AQCRXZYYMOXFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-methylpyrrolidin-2-yl)pyridine
• 别名: 2-(1-Methyl-2-pyrrolidinyl)pyridine; ortho-Nicotine; o-Nicotine; 2-(1-Methyl-2-pyrrolidinyl)pyridine Diperchlorate; (+/-)-ortho-Nicotine Diperchlorate; (+/-)-2-(1-Methyl-2-pyrrolidinyl)pyridine Diperchlorate; rac-ortho-Nicotine Diperchlorate

登记号

• CAS号: 23950-04-1; 147663-86-3
• PubChem SID: 164231020
• PubChem CID: 212128

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1478888
• LogD (pH = 7.4): 0.6227915
• Log P: 1.3961958
• 摩尔折射率: 49.2079 cm^3
• 极化性: 19.450293 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: Dichloromethane; Methanol
• 外观: Clear Oil
• 沸点: 102-104°C at 36mHg

详细说明

Toronto Research Chemicals - N412500

o-Nicotine is a Nicotine analog (N412420). o-Nicotine has high affinity for nicotinic receptor, and its ability to elicit neurotransmitter secretions make it a good candidate for treating cholinergic neurodegenerative diseases.

Toronto Research Chemicals - N417400

rac-ortho-Nicotine is an analogue of Nicotine (N412420).

参考文献

• Romano, C., et al.: Psychopharmacol., 74, 310 (1981)
• Wang, D., et al.: Drug Dev. Res., 45, 10 (1981)
• Fabro, S., et al.: Nature, 215, 296 (1967)
• El Gihani, M., et al.: Curr. Opin. Chem. Biol., 3, 11 (1967)
• Stephens, T., et al.: Chem. Br., 37, 38 (1967)