trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate

• ChemBase编号: 103614
• 分子式: C20H41N4Na3O16S4
• 平均质量: 790.78605
• 单一同位素质量: 790.1093481
• SMILES: [Na+].[Na+].[Na+].OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)O.OC(CN1CCN(CC1)CC(O)CS(=O)(=O)[O-])CS(=O)(=O)[O-]
• Canonical SMILES: OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)[O-])O.OC(CS(=O)(=O)[O-])CN1CCN(CC1)CC(CS(=O)(=O)O)O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C10H22N2O8S2.3Na/c2*13-9(7-21(15,16)17)5-11-1-2-12(4-3-11)6-10(14)8-22(18,19)20;;;/h2*9-10,13-14H,1-8H2,(H,15,16,17)(H,18,19,20);;;/q;;3*+1/p-3
• InChIKey: OZLQPIXHRUVBEU-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
• IUPAC传统名: tripotassium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate; trisodium 2-hydroxy-3-[4-(2-hydroxy-3-sulfonatopropyl)piperazin-1-yl]propane-1-sulfonate 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonate
• 别名: 哌嗪-N,N′-双(2-羟基丙磺酸); POPSO 倍半钠盐; Piperazine-N,N'-bis(2-hydroxypropanesulfonic acid); POPSO; POPSO sesquisodium salt

登记号

• CAS号: 108321-08-0
• MDL号: MFCD00070004
• PubChem SID: 24898993; 162102886
• PubChem CID: 44120101

理论计算性质

• Acid pKa: -1.244722
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -7.036612
• LogD (pH = 7.4): -7.1584487
• Log P: -6.1491137
• 摩尔折射率: 76.2141 cm^3
• 极化性: 32.19408 Å^3
• 极化表面积: 158.51 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• pKa: 7.8

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (titration)
• pH范围: 7.2 - 8.5

详细说明

MP Biomedicals - 02152457

Sesquisodium Salt
1.5 moles sodium per mole Popso.