2,3-dihydroxybutanedioic acid; 3-(pyrrolidin-2-yl)pyridine

• ChemBase编号: 16257
• 分子式: C13H18N2O6
• 平均质量: 298.29182
• 单一同位素质量: 298.11648631
• SMILES: c1c(cccn1)C1NCCC1.C(=O)(C(O)C(O)C(=O)O)O
• Canonical SMILES: C1CNC(C1)c1cccnc1.OC(=O)C(C(C(=O)O)O)O
• InChI: InChI=1S/C9H12N2.C4H6O6/c1-3-8(7-10-5-1)9-4-2-6-11-9;5-1(3(7)8)2(6)4(9)10/h1,3,5,7,9,11H,2,4,6H2;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: QLCHSFANIMPXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxybutanedioic acid; 3-(pyrrolidin-2-yl)pyridine
• IUPAC传统名: (+-)-nornicotine; (.+-.)-tartaric acid; (.+-.)-tartaric acid; pyridine, 3-(2-pyrrolin-2-yl); (.+-.)-tartaric acid; 2-(3-pyridyl)pyrrolidine
• 别名: 2-[3-Pyridyl]pyrrolidine Bitartrate; (±)-1'-Demethylnicotine Bitartrate; (±)-3-(2-Pyrrolidinyl)pyridine Bitartrate; (RS)-Nornicotine Bitartrate; (±)-Nornicotine Bitartrate; 2-(3-Pyridinyl)pyrrolidine Bitartrate; 3-(Pyrrolidin-2-yl)pyridine Bitartrate; rac-Nornicotine Bitartrate; 3-Pyrrolidin-2-yl-pyridine tartrate (1:1); (±) Nornicotine tartrate (1:1); 3-Pyrrolidin-2-yl-pyridine tartrate(1:1)

登记号

• MDL号: MFCD06801280
• PubChem SID: 160979564
• PubChem CID: 44118549

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4496567
• LogD (pH = 7.4): -1.8956487
• Log P: 0.7794868
• 摩尔折射率: 44.3603 cm^3
• 极化性: 17.60328 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 65-70°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - N757020

rac-Nornicotine is a metabolite of rac-Nicotine (N412420).

参考文献

• Hecht, S., et al.: Carcinogenesis, 9, 875 (1988)
• Rivenson, A., et al.: Cancer Res., 48, 6912 (1988)
• Hoffmann, D., et al.: Chem. Res. Toxicol., 14, 767 (1988)
• Kool, J., et al.: J. Med. Chem., 49, 3287 (1988)
• Kool, J., et al.: Drug Metab. Dispos., 35, 6