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

• ChemBase编号: 53587
• 分子式: C10H22N2O8S2
• 平均质量: 362.42028
• 单一同位素质量: 362.08175767
• SMILES: S(=O)(=O)(CC(CN1CCN(CC(CS(=O)(=O)O)O)CC1)O)O
• Canonical SMILES: OC(CS(=O)(=O)O)CN1CCN(CC1)CC(CS(=O)(=O)O)O
• InChI: InChI=1S/C10H22N2O8S2/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)
• InChIKey: LVQFQZZGTZFUNF-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
• IUPAC传统名: 2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
• 别名: 3,3'-(1,4-Piperazinediyl)bis(2-hydroxy-1-propanesulfonic acid); Piperazine-N,N'-bis[2-hydroxy-propane-3-sulfonic acid]; Piperazine-1,4-bis(2-hydroxypropanesulfonic acid); POPSO

登记号

• CAS号: 68189-43-5
• MDL号: MFCD00038350
• PubChem SID: 162058350
• PubChem CID: 109211

理论计算性质

• 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
• Acid pKa: -1.244722
• 质子受体: 10
• 质子供体: 4

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

MP Biomedicals - 02151943

Free Acid
Crystalline
Useful pH range, 7.2-8.5
U.S. Patent No. 4,169,950