bis(2-hydroxypropane-1,2,3-tricarboxylic acid) tris(piperazine) pentahydrate

• ChemBase编号: 110891
• 分子式: C24H56N6O19
• 平均质量: 732.73024
• 单一同位素质量: 732.3600236
• SMILES: O.O.O.O.O.C1CNCCN1.C1CNCCN1.C1CNCCN1.OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: N1CCNCC1.N1CCNCC1.N1CCNCC1.OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)O)(CC(=O)O)O.O.O.O.O.O
• InChI: InChI=1S/2C6H8O7.3C4H10N2.5H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;5*1H2
• InChIKey: WKTIMWSNTQPFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-hydroxypropane-1,2,3-tricarboxylic acid) tris(piperazine) pentahydrate
• IUPAC传统名: bis(citro) tris(piperazine) pentahydrate
• 别名: PIPERAZINE CITRATE; Tripiperazine bis(2-hydroxypropane-1,2,3-tricarboxylate) pentahydrate

登记号

• CAS号: 41372-10-5; 14396-16-8
• MDL号: MFCD06195308
• PubChem SID: 162096187
• PubChem CID: 16213101

理论计算性质

• Acid pKa: 3.0479515
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• 摩尔折射率: 35.6239 cm^3
• 极化性: 14.4795475 Å^3
• 极化表面积: 132.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%

详细说明

MP Biomedicals - 05216859

MP Biomedicals Rare Chemical collection