CAS 10485-66-2 1,2-Benzenediol, 4-nitro-, 2-(hydrogen sulfate) (HCID 165879)

基本情報

CAS: 10485-66-2
標準SMILES: O=[N+]([O-])c1ccc(O)c(OS(=O)(=O)O)c1
InChIKey: XMCCOOONGGUOLA-UHFFFAOYSA-N
分子式: C6H5NO7S
平均分子量: 235.17 g/mol
単同位体質量: 234.97867267

概要

2-hydroxy-5-nitrophenyl hydrogen sulfate is an aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted into the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatase. It has a role as a chromogenic compound. It is an aryl sulfate and a member of 4-nitrophenols. It is functionally related to a 4-nitrocatechol.

名称と識別子

優先名称: 1,2-Benzenediol, 4-nitro-, 2-(hydrogen sulfate)
IUPAC: (2-hydroxy-5-nitrophenyl) hydrogen sulfate
英語名: 4-nitrocatechol sulfate
分子式: C6H5NO7S
分子量: 235.17

名称と別名

4-Nitrocatechol sulfate10485-66-2(2-hydroxy-5-nitrophenyl)oxidanesulfonic acidpara-Nitrocatechol sulfateHD9MHQ536ADTXSID501467854-Nitro-1,2-benzenediol, 2-(hydrogen sulfate)1,2-BENZENEDIOL, 4-NITRO-, 2-(HYDROGEN SULFATE)RefChem:473287DTXCID80692762-Hydroxy-5-nitrophenyl sulfate2-hydroxy-5-nitrophenyl hydrogen sulfate

名称をさらに表示

N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUMCSN4-Nitrocatechol 2-sulfate2-HYDROXY-5-NITROPHENOL SULFATE1pa9(2-hydroxy-5-nitrophenyl) hydrogen sulfateUNII-HD9MHQ536A5-NITROCATECHOL SULFATE

データベース識別子

CAS: 10485-66-2
PubChem CID: 165879
DTXSID: DTXSID50146785
ChEBI: CHEBI:41733
UNII: HD9MHQ536A
Nikkaji: J1.952.892H

物性

構造計算による物性

XLogP: 0.4
極性表面積: 138 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 328

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

比重(密度): 1.87 · 1.870±0.06 g/cm3(Predicted)
酸解離定数(Pka): -5.04 · -5.04±0.18(Predicted)

化学と産業

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補足説明 · 1 件

定義ChEBI: An aryl sulfate that is 4-nitrocatechol in which the hydroxy group that is meta to the nitro group has been converted to the corresponding hydrogen sulfate. It is used (commonly as its dipotassium salt) as a chromogenic substrate for sulphatas .

化合物ノート

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