3-(1-methylpyrrolidin-2-yl)pyridin-2-amine

• ChemBase编号: 160332
• 分子式: C10H15N3
• 平均质量: 177.2462
• 单一同位素质量: 177.1265975
• SMILES: c1cnc(c(c1)C1CCCN1C)N
• Canonical SMILES: CN1CCCC1c1cccnc1N
• InChI: InChI=1S/C10H15N3/c1-13-7-3-5-9(13)8-4-2-6-12-10(8)11/h2,4,6,9H,3,5,7H2,1H3,(H2,11,12)
• InChIKey: IFQQQYVVFJFUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpyrrolidin-2-yl)pyridin-2-amine
• IUPAC传统名: 3-(1-methylpyrrolidin-2-yl)pyridin-2-amine
• 别名: (±)-3-(1-Methyl-2-pyrrolidinyl)-2-pyridinamine; (±)-2-Aminonicotine; NSC 68655; rac-2-Amino Nicotine; 3-(1-methylpyrrolidin-2-yl)pyridin-2-amine

登记号

• CAS号: 32726-84-4
• MDL号: MFCD00540700
• PubChem SID: 162254467
• PubChem CID: 249883

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1031175
• LogD (pH = 7.4): -0.36109135
• Log P: 0.92806625
• 摩尔折射率: 54.6689 cm^3
• 极化性: 20.575676 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A618370

2-Aminonicotine is used as a functionalized hapten for the determination of nicotine levels in body fluids.

参考文献

• Castro, A. et al.: Res. Comm. Chem. Pathol. Pharmacol., 51, 393 (1985)
• Castro, A. et al.: Biochem. Arch., 1, 205 (1985)