2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

• ChemBase编号: 53589
• 分子式: C7H17NO5S
• 平均质量: 227.27858
• 单一同位素质量: 227.08274365
• SMILES: S(=O)(=O)(CC(CNC(CO)(C)C)O)O
• Canonical SMILES: OCC(NCC(CS(=O)(=O)O)O)(C)C
• InChI: InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: ACERFIHBIWMFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
• IUPAC传统名: 2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
• 别名: 3-[(1,1-二甲基-2-羟乙基)氨基]-2-羟基-1-丙磺酸; 奎诺二甲基丙烯酯; AMPSO; 2-Hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanesulfonic acid; 3-[(1,1-Dimethyl-2-hydroxy-ethyl)amino]-2-hydroxy-propanesulfonic acid; AMPSO; N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid; 2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonic acid

登记号

• CAS号: 68399-79-1
• EC号: 269-991-7
• MDL号: MFCD00041777
• Beilstein号: 5929916
• PubChem SID: 162058352; 24891254; 24891117
• PubChem CID: 100211

理论计算性质

• Acid pKa: -0.8093414
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0143874
• LogD (pH = 7.4): -3.021674
• Log P: -3.014303
• 摩尔折射率: 50.6915 cm^3
• 极化性: 21.174444 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL at 20 °C, clear; H2O: soluble1 M at 20 °C, clear, colorless
• 熔点: ~222 °C; 221°C (decomposes)
• 紫外吸收波长: A1M/260, H2O ≤0.1; A1M/280, H2O ≤0.05
• pKa: 9.0; 9.0 (25°C); 9.1 (37°C)

安全信息

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

产品相关信息

• 纯度: ≥99% (titration); ≥99.0% (T); 95+%
• 燃烧残渣: ≤0.1%; ≤1%
• 杂质: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.0005%; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; K: ≤0.005%; K: ≤50 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤0.01%; Na: ≤3000 mg/kg; NH4+: ≤0.05%; Ni: ≤5 mg/kg; Pb: ≤0.001%; Pb: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤0.1%; chloride (Cl-): ≤500 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤1000 mg/kg
• pH范围: 8.3 - 9.7
• 适用pH范围: 8.3 - 9.7
• 产品线: BioXtra
• Empirical Formula (Hill Notation): C7H17NO5S

详细说明

MP Biomedicals - 02152444

Free Acid
Crystalline
pKa=9.0 at 25°C
Useful pH range 8.3-9.7
U.S. Patent No. 4,246,194.