2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethane-1-sulfonic acid

• ChemBase编号: 152542
• 分子式: C9H20N2O6S2
• 平均质量: 316.3949
• 单一同位素质量: 316.07627837
• SMILES: C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCN1CCCN(CC1)CCS(=O)(=O)O
• InChI: InChI=1S/C9H20N2O6S2/c12-18(13,14)8-6-10-2-1-3-11(5-4-10)7-9-19(15,16)17/h1-9H2,(H,12,13,14)(H,15,16,17)
• InChIKey: QZTMPPUJIVQNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethane-1-sulfonic acid
• IUPAC传统名: 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid
• 别名: 六氢-1H-1,4-二氮杂卓-1,4-双(2-乙磺酸); 高哌嗪-1,4-双(2-乙磺酸); Homo-PIPES; Hexahydro-1H-1,4-diazepine-1,4-bis(2-ethanesulfonic acid); Homopiperazine-1,4-bis(2-ethanesulfonic acid); Tetrahydro-1H-1,4-diazepine-1,4(5H)-diethanesulfonic Acid; Homopiperazine-N,N'-bis-[2-(ethanesulfonic acid)]

登记号

• CAS号: 202185-84-0
• MDL号: MFCD00467737
• PubChem SID: 162246687; 24878112
• PubChem CID: 4389145

理论计算性质

• Acid pKa: -1.6996056
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.5277977
• LogD (pH = 7.4): -5.7459917
• Log P: -4.819406
• 摩尔折射率: 70.2762 cm^3
• 极化性: 29.100039 Å^3
• 极化表面积: 115.22 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

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 2585
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 21-34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H312-H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

产品相关信息

• 杂质: ≤5% water
• Empirical Formula (Hill Notation): C9H20N2O6S2

详细说明

Sigma Aldrich - 53588

包装
25 g in poly bottle

Toronto Research Chemicals - H601500

Used in the immunoassay studies. Pretreatment reagents and methods, and application to assays for immunosuppressant drugs. Buffered, phosphate-containing media suitable for aluminum toxicity studies.

参考文献

• Kinraide, T., et al.: Plant Cell Environ., 12, 479 (1989)
• Wright, R., et al.: Soil Sci., 148, 293 (1989)
• Parker, D., et al.: Environ. Sci. Technol., 26, 908 (1989)