sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate

• ChemBase编号: 130626
• 分子式: C12H18NNaO3S
• 平均质量: 279.33099
• 单一同位素质量: 279.09050872
• SMILES: CCN(CCCS(=O)(=O)[O-])c1cccc(c1)C.[Na+]
• Canonical SMILES: CCN(c1cccc(c1)C)CCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: NJZLCEFCAHNYIR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate
• IUPAC传统名: sodium 3-[ethyl(3-methylphenyl)amino]propane-1-sulfonate
• 别名: 3-(N-乙基-间甲苯胺)丙磺酸 钠盐; 3-(乙基[3-甲苯基]氨基)-1-丙磺酸; N-乙基-N-(3-磺丙基)间甲苯胺钠盐; N-乙基-N-磺丙基-间甲苯胺 钠盐; N-乙基-N-(3-磺丙基)-3-甲基苯胺 钠盐; 3-(N-乙基-3-甲基苯胺)丙磺酸钠; 3-(N-Ethyl-3-methylanilino)propanesulfonic acid sodium salt; TOPS; 3-(N-Ethyl-m-toluidino)propanesulfonic acid sodium salt; 3-(Ethyl[3-methylphenyl]amino)-1-propanesulfonic acid; N-Ethyl-N-sulfopropyl-m-toluidine sodium salt; Sodium 3-(N-ethyl-3-methylanilino)propanesulfonate; Sodium N-ethyl-N-(3-sulfopropyl)-m-toluidine

登记号

• CAS号: 40567-80-4
• MDL号: MFCD00043050
• PubChem SID: 162224904; 24894675
• PubChem CID: 23679008

理论计算性质

• Acid pKa: -0.46046895
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62283844
• LogD (pH = 7.4): -0.2751762
• Log P: 0.98581064
• 摩尔折射率: 68.7064 cm^3
• 极化性: 26.955976 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 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

• 级别: p.a.
• 杂质: 5-8% water
• 品质说明: for enzymic, spectrophotometric determination of H2O2
• Empirical Formula (Hill Notation): C12H18NNaO3S

详细说明

Sigma Aldrich - E8506

包装
1 g in poly bottle

Sigma Aldrich - 04350

Other Notes
用于酶光度法测定过氧化氢的水溶性试剂1