2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium

• ChemBase编号: 110834
• 分子式: C8H17NNaO6S
• 平均质量: 278.27845
• 单一同位素质量: 278.06742755
• SMILES: [Na].CC(C)(CO)C(O)C(=O)NCCS(=O)(=O)O
• Canonical SMILES: OCC(C(C(=O)NCCS(=O)(=O)O)O)(C)C.[Na]
• InChI: InChI=1S/C8H17NO6S.Na/c1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15)
• InChIKey: IBGRDPFAZYUSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethane-1-sulfonic acid sodium
• IUPAC传统名: 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid sodium; 2-(2,4-dihydroxy-3,3-dimethylbutanamido)ethanesulfonic acid potassium
• 别名: DL-泛磺酸 钠盐; DL-Pantoyltaurine sodium salt; DL-PANTOYLTAURINE, NA SALT

登记号

• CAS号: 74525-23-8
• MDL号: MFCD00067424
• PubChem SID: 162103057; 24898386
• PubChem CID: 16219845

理论计算性质

• Acid pKa: -0.89000916
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.4264374
• LogD (pH = 7.4): -4.426481
• Log P: -2.978775
• 摩尔折射率: 55.4134 cm^3
• 极化性: 22.799322 Å^3
• 极化表面积: 123.93 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
• 保存温度: -20°C

详细说明

MP Biomedicals - 05216520

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P3066

Other Notes
Sulfonic acid analog of pantothenic acid.