3-(3,4,5,6-tetrahydropyridin-2-yl)(2H4)pyridine

• ChemBase编号: 160603
• 分子式: C10H12N2
• 平均质量: 160.21568
• 单一同位素质量: 160.10004839
• SMILES: c1ccncc1C1=NCCCC1
• Canonical SMILES: c1ccc(cn1)C1=NCCCC1
• InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
• InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4,5,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• IUPAC传统名: 3-(3,4,5,6-tetrahydropyridin-2-yl)(^2H₄)pyridine
• 别名: 3,4,5,6-Tetrahydro-2,3’-bipyridine-d4; Anabaseine-d4

登记号

• CAS号: 1020719-05-4
• PubChem SID: 162254738
• PubChem CID: 45038162

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4939961
• LogD (pH = 7.4): 1.1978287
• Log P: 1.2211301
• 摩尔折射率: 48.754 cm^3
• 极化性: 18.658375 Å^3
• 极化表面积: 25.25 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: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - A637152

A isotopically labelled naturally occurring neurotoxin produced by hoplonemertine sea worms competes with the natural neurotransmitter acetylcholine when binding to nicotinic receptor sites.

参考文献

• Zoltewicz, J.A., et al.: Heterocycles, 35, 171 (1993)