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

HCID 23831CAS 7365-45-9

기본 정보

표준 SMILES: O=S(=O)(O)CCN1CCN(CCO)CC1
InChIKey: JKMHFZQWWAIEOD-UHFFFAOYSA-N
분자식: C8H18N2O4S
평균 분자량: 238.31 g/mol
단동위원소 질량: 238.09872806

개요

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.

이름 및 식별자

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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -4
극성 표면적: 89.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 15
형식 전하: 0
복잡도: 267

실험 및 물리화학적 성질

Chemical ClassesOther Uses -> Biological Buffers

Physical Description · 2건

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]

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 4건

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

안전 및 보호

Protective Action Criteria (PAC) · 3건

30 [mg/m3]

330 [mg/m3]

2000 [mg/m3]

화학 및 산업

약리 정보

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.