5-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridine-3-carboxylic acid

• ChemBase编号: 170378
• 分子式: C11H12N2O4
• 平均质量: 236.22398
• 单一同位素质量: 236.07970687
• SMILES: c1c(cc(cn1)[C@@H]1C[C@H](C(=O)N1C)O)C(=O)O
• Canonical SMILES: O=C1[C@H](O)C[C@H](N1C)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C11H12N2O4/c1-13-8(3-9(14)10(13)15)6-2-7(11(16)17)5-12-4-6/h2,4-5,8-9,14H,3H2,1H3,(H,16,17)/t8-,9+/m0/s1
• InChIKey: ALVPIMYZTKPQTE-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(2S,4R)-4-hydroxy-1-methyl-5-oxopyrrolidin-2-yl]pyridine-3-carboxylic acid
• 别名: rac trans-3-Hydroxy-1-methyl-2-pyrrolidinone-5-(3-pyridinyl)carboxylic Acid; rac trans-3'-Hydroxy Cotinine-3-carboxylic Acid(Mixture of Diastereomers)

登记号

• PubChem SID: 164226288
• PubChem CID: 46781754

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.0091558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8420494
• LogD (pH = 7.4): -4.3646464
• Log P: -1.4977967
• 摩尔折射率: 57.9853 cm^3
• 极化性: 22.17984 Å^3
• 极化表面积: 90.73 Å^2

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H924515

A derivative of trans-3'-Hydroxy Cotinine. Carcinogen.