lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate

• ChemBase编号: 75905
• 分子式: C13H17LiN2O2
• 平均质量: 240.22728
• 单一同位素质量: 240.14500734
• SMILES: N1(CCN(CC1)C)Cc1c(cccc1)C(=O)[O-].[Li+]
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1C(=O)[O-].[Li+]
• InChI: InChI=1S/C13H18N2O2.Li/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);/q;+1/p-1
• InChIKey: BHMRBFXQIGCNNV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate
• IUPAC传统名: lithium(1+) ion 2-[(4-methylpiperazin-1-yl)methyl]benzoate; LithoTab 2-[(4-methylpiperazin-1-yl)methyl]benzoate
• 别名: [(4-Methylpiperazin-1-yl)methyl]benzoic acid, lithium salt; Lithium 2-[(4-methylpiperazin-1-yl)methyl]benzoate

登记号

• CAS号: 915707-44-7
• MDL号: MFCD09064954
• PubChem SID: 162040823
• PubChem CID: 24229493

理论计算性质

• Acid pKa: 2.3012853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3111796
• LogD (pH = 7.4): -1.3347092
• Log P: -1.3092651
• 摩尔折射率: 78.7441 cm^3
• 极化性: 25.936295 Å^3
• 极化表面积: 46.61 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

• 熔点: 337-348.5°C

安全信息

• 保存注意事项: Toxic/Harmful

产品相关信息

• 纯度: 90%