(1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol

• ChemBase编号: 174028
• 分子式: C11H16N2O
• 平均质量: 192.25754
• 单一同位素质量: 192.12626314
• SMILES: c1(cccnc1)C(O)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(c1cccnc1)O
• InChI: InChI=1S/C11H16N2O/c1-13-6-4-10(8-13)11(14)9-3-2-5-12-7-9/h2-3,5,7,10-11,14H,4,6,8H2,1H3
• InChIKey: QSINNZHLMQZOOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-methylpyrrolidin-3-yl)(pyridin-3-yl)methanol
• 别名: α-(1-Methyl-3-pyrrolidinyl)-3-pyridinemethanol; 1-Methyl-3 (hydroxy- (3-pyridyl) methyl) Pyrrolidine (Mixture of Diastereomers)

登记号

• CAS号: 887407-08-1
• PubChem SID: 164229938
• PubChem CID: 4180460

理论计算性质

• Acid pKa: 13.946064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.963313
• LogD (pH = 7.4): -1.2576301
• Log P: 0.13238563
• 摩尔折射率: 55.9565 cm^3
• 极化性: 21.889673 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethanol; Methanol; Water
• 外观: Yellow to Orange Oil

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M323310

A nicotine derivative.

参考文献

• Joyce, N.J., et al.: Heterocycles, 29, 7, 1335 (1989)