(2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 172799
• 分子式: C13H18N2O6
• 平均质量: 298.29182
• 单一同位素质量: 298.11648631
• SMILES: c1c(c(c(c(n1)C)O)CO)CO.N1C(=O)CC[C@H]1C(=O)O
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)O.OCc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1
• InChIKey: RYKKQQUKJJGFMN-HVDRVSQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: pyridoxine; pyroglutamic acid
• 别名: 5-Hydroxy-6-methyl-3,4-pyridinedimethanol, 5-Oxo-L-proline; Metadoxil; Metasin; Metadoxine

登记号

• CAS号: 74536-44-0
• PubChem SID: 164228709
• PubChem CID: 115198

理论计算性质

• Acid pKa: 9.39743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2796693
• LogD (pH = 7.4): -0.96294767
• Log P: -0.9513213
• 摩尔折射率: 44.1053 cm^3
• 极化性: 16.756275 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 102-104°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M258765

Used for treating patients for liver functional disorders in performing stomatologic interventions and in treatment of acute and chronic alcoholism.

参考文献

• Reddy, B., et al.: Cancer Res., 53, 3493 (1993)
• Kim, S., et al.: J. Pharm. Pharmacol., 47, 678 (1993)
• Kono, H., et al.: J. Pharmacol. Exp. Ther., 293, 296 (1993)
• Zang, M., et al.: J. Biol. Chem., 279, 47898 (1993)
• Gonzalez, F., et al.: Mutat. Res., 56