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

• ChemBase ID: 152542
• Molecular Formular: C9H20N2O6S2
• Molecular Mass: 316.3949
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[4-(2-sulfoethyl)-1,4-diazepan-1-yl]ethanesulfonic acid
• Synonyms: 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)]; 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)

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -1.6996056
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.5277977
• LogD (pH = 7.4): -5.7459917
• Log P: -4.819406
• Molar Refractivity: 70.2762 cm^3
• Polarizability: 29.100039 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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

Product Information

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

DETAILS

Sigma Aldrich - 53588

Packaging
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.

REFERENCES

• 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)