5-[(2S)-1-methylpyrrolidin-2-yl]pyridine-3-carbaldehyde

• ChemBase编号: 175111
• 分子式: C11H14N2O
• 平均质量: 190.24166
• 单一同位素质量: 190.11061308
• SMILES: c1(cncc(c1)[C@H]1N(CCC1)C)C=O
• Canonical SMILES: O=Cc1cncc(c1)[C@@H]1CCCN1C
• InChI: InChI=1S/C11H14N2O/c1-13-4-2-3-11(13)10-5-9(8-14)6-12-7-10/h5-8,11H,2-4H2,1H3/t11-/m0/s1
• InChIKey: UNEQTJXXUQPCGD-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-methylpyrrolidin-2-yl]pyridine-3-carbaldehyde
• IUPAC传统名: 5-[(2S)-1-methylpyrrolidin-2-yl]pyridine-3-carbaldehyde
• 别名: 5-[(2S)-1-Methyl-2-pyrrolidinyl]-3-pyridinecarboxaldehyde; S-(-)-Nicotine-5-carboxaldehyde

登记号

• CAS号: 852238-97-2
• PubChem SID: 164231021
• PubChem CID: 11715318

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1709787
• LogD (pH = 7.4): 0.48830643
• Log P: 0.875037
• 摩尔折射率: 56.239 cm^3
• 极化性: 21.324678 Å^3
• 极化表面积: 33.2 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N413775

S-(-)-Nicotine-5-carboxaldehyde is an active Nicotine analog used for modulating nicotinic acetylcholine receptors.

参考文献

• Comins, D.L., et al.: Tetrahedr. Lett., 47, 1449 (2006)