2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid dihydrate

• ChemBase编号: 287467
• 分子式: C10H26N2O10S2
• 平均质量: 398.45084
• 单一同位素质量: 398.10288704
• SMILES: O=S(=O)(CC(O)CN1CCN(CC(O)CS(=O)(=O)O)CC1)O.O.O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O.O.O
• InChI: InChI=1S/C10H22N2O8S2.2H2O/c13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;/h9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);2*1H2
• InChIKey: PDSOJBZKKTTWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid dihydrate
• IUPAC传统名: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid dihydrate
• 别名: 3,3'-(Piperazine-1,4-diyl)bis(2-hydroxypropane-1-sulfonic acid) dihydrate

登记号

• CAS号: 918131-36-9
• MDL号: MFCD00038350
• PubChem SID: 180672998
• PubChem CID: 18528807

理论计算性质

• Acid pKa: -1.244722
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -7.036612
• LogD (pH = 7.4): -7.1584487
• Log P: -6.1491137
• 摩尔折射率: 77.3358 cm^3
• 极化性: 32.31129 Å^3
• 极化表面积: 155.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%