4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid

HCID 23831CAS 7365-45-9

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Grundinformationen

Standard-SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1
InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
Summenformel: C8H18N2O4S
Durchschnittliche Molmasse: 238,31 g/mol
Monoisotopische Masse: 238,09872806

Überblick

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 C. It is an organosulfonic acid and a HEPES. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.

Namen und Bezeichner

Bevorzugter Name: 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid
IUPAC: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

Namen und Synonyme

HEPES7365-45-94-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-HEPES solution4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acidRWW266YE9ICHEBI:42334hydroxyethylpiperazine ethane sulfonic acidNSC-166663NSC166663Monosodium Salt, HEPES

Weitere Namen anzeigen

Salt, HEPES MonosodiumN 2 Hydroxyethylpiperazine N' 2' ethanesulfonic AcidN-2-Hydroxyethylpiperazine-N'-2'-ethanesulfonic AcidRefChem:783545CHEBI:46756Hydroxyethyl Piperazine Ethanesulfonic Acid Solution230-907-92-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonic acid

Datenbank-Bezeichner

CAS: 7365-45-9
PubChem CID: 23831
DTXSID: DTXSID5040382
ChEMBL: CHEMBL1232545
ChEBI: CHEBI:42334
UNII: RWW266YE9I
EC Number: 230-907-9
Nikkaji: J29.038F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -4
Polarare Oberfläche (TPSA): 89,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 5
Schwere Atome: 15
Formalladung: 0
Komplexität: 267

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Uses -> Biological Buffers

Physical Description · 2 Einträge

Dry Powder; Liquid

Solid; [Merck Index] White powder; [Alfa Aesar MSDS]

Collision Cross Section151.1 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4044458]

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 95.6% (194 of 203) of all reports.

Not Classified

Aggregated GHS information provided per 203 reports by companies from 9 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-

1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 09-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13322

Hydroxyethyl piperazineethanesulfonic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Piperazine and salts.

Hazard Classes and CategoriesNot Classified

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

30 [mg/m3]

330 [mg/m3]

2000 [mg/m3]

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationA chemical system that functions to control the levels of specific ions in solution. When the level of hydrogen ion in solution is controlled the system is called a pH buffer.