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

HCID 23831CAS 7365-45-9

基本信息

标准SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1
InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
分子式: C8H18N2O4S
平均分子量: 238.31 g/mol
单同位素质量: 238.09872806

概述

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.

名称与标识

首选名称: 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid
IUPAC: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid

名称与别名

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

展开更多名称

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

数据库标识

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

性质

结构计算性质

XLogP: -4
极性表面积: 89.5 Å²
氢键供体: 2
氢键受体: 6
可旋转键: 5
重原子: 15
形式电荷: 0
复杂度: 267

实验与物化性质

Chemical ClassesOther Uses -> Biological Buffers

Physical Description · 2 条

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]

安全与法规

GHS分类

GHS Classification · 3 条

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.

危害信息

Regulatory Information · 4 条

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

安全与防护

Protective Action Criteria (PAC) · 3 条

30 [mg/m3]

330 [mg/m3]

2000 [mg/m3]

化学与工业

药理信息

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.