4-ヒドロキシ-1-ブタンスルホン酸

4-Hydroxy-1-butanesulfonic acid

HCID 96391CAS 26978-64-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(O)CCCCO
InChIKey: YEGPVWSPNYPPIK-UHFFFAOYSA-N
分子式: C4H10O4S
平均分子量: 154.19 g/mol
単同位体質量: 154.0299798

名称と識別子

優先名称: 4-Hydroxy-1-butanesulfonic acid
IUPAC: 4-hydroxybutane-1-sulfonic acid
現地名: 4-ヒドロキシ-1-ブタンスルホン酸
英語名: 1-Butanesulfonic acid, 4-hydroxy-
分子式: C4H10O4S
分子量: 154.18

名称と別名

26978-64-34-Hydroxy-1-butanesulfonic acid1-Butanesulfonic acid, 4-hydroxy-NSC 163335UNII-87G94EI36D87G94EI36DNSC 71873NSC-718734-hydroxybutanesulfonic acidDTXSID4067272RefChem:99127DTXCID5037604

名称をさらに表示

4-ヒドロキシブタン-1-スルホン酸4-ヒドロキシ-1-ブタンスルホン酸4-hydroxybutylsulfonic acid4-hydroxybutane-sulfonic acid4-hydroxybutane-1-sulfonicaci4-Hydroxybutane-1-sulfonic acid(contains <15%H2O)4-Hydroxy-1-butanesulfonic Acid DISCONTINUED. Please see H953595

608-029-64-hydroxybutane-1-sulfonic acidMFCD28130072Busulfan Impurity 3NSC71873NSC163335SCHEMBL51852SCHEMBL309722

データベース識別子

CAS: 26978-64-3、31465-25-5
PubChem CID: 96391
DTXSID: DTXSID4067272
ChEMBL: CHEMBL1205974
UNII: 87G94EI36D
EC Number: 608-029-6、928-903-3
Nikkaji: J23.366H

物性

構造計算による物性

XLogP: -0.9
極性表面積: 83 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 142

物理化学的性質

比重(密度): 1.393 · 1.393±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 1.74 · 1.74±0.50(Predicted)
InChI: InChI=1S/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)
InChIKey: YEGPVWSPNYPPIK-UHFFFAOYSA-N
SMILES: C(S(O)(=O)=O)CCCO
EPAの化学物質情報: 1 · 1-Butanesulfonic acid, 4-hydroxy- (26978-64-3)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

危険有害性情報

Regulatory InformationREACH registered substance: 4-hydroxybutane-1-sulfonic acid (EC: 928-903-3)

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information1-Butanesulfonic acid, 4-hydroxy-: INACTIVE

応用分野

使用4-Hydroxy-1-butanesulfonic Acid is used for the enantiomeric separation of a variety of underivatized anionic and cationic compounds of pharmaceutical interest by capillary electrophoresis.

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