4-Hydroxyphenylacetylglycine

HCID 440732CAS 28116-23-6

基本情報

標準SMILES: O=C(O)CNC(=O)Cc1ccc(O)cc1
InChIKey: CPPDWYIPKSSNNM-UHFFFAOYSA-N
分子式: C10H11NO4
平均分子量: 209.2 g/mol
単同位体質量: 209.06880783

名称と識別子

優先名称: 4-Hydroxyphenylacetylglycine
IUPAC: 2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid
英語名: 2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid
分子式: C10H11NO4
分子量: 209.2

名称と別名

Hydroxyphenylacetylglycinep-Hydroxyphenylacetylglycine4-Hydroxyphenylacetylglycine2-[[2-(4-hydroxyphenyl)acetyl]amino]acetic acid2-[2-(4-hydroxyphenyl)acetamido]acetic acid2-(2-(4-Hydroxyphenyl)acetamido)acetic acidN-[(4-hydroxyphenyl)acetyl]glycineCHEBI:28595DTXSID10331519N-[(p-hydroxyphenyl)acetyl]-GlycineN-[(4-hydroxyphenyl)acetyl]-Glycine[[(4-Hydroxyphenyl)acetyl]amino]acetate

名称をさらに表示

p-ヒドロキシフェニルアセチルグリシンCPPDWYIPKSSNNM-UHFFFAOYSA-N4-Hydroxyphenylacetyl glycineN-[2-(4-Hydroxyphenyl)acetyl]glycineGlycine, N-[2-(4-hydroxyphenyl)acetyl]-Hydroxyphenylacetylglycine, 10 mM in DMSON-[2-(4-Hydroxyphenyl)acetyl]glycine

[[(4-Hydroxyphenyl)acetyl]amino]acetic acidN-((4-hydroxyphenyl)acetyl)glycineN-((p-Hydroxyphenyl)acetyl)-glycineN-((4-Hydroxyphenyl)acetyl)-glycine(((4-Hydroxyphenyl)acetyl)amino)acetate(((4-Hydroxyphenyl)acetyl)amino)acetic acid2-((2-(4-hydroxyphenyl)acetyl)amino)acetic acidRefChem:99386

データベース識別子

CAS: 28116-23-6
PubChem CID: 440732
DTXSID: DTXSID10331519
ChEBI: CHEBI:28595
EC Number: 110-705-6
Nikkaji: J628.638K

物性

構造計算による物性

XLogP: 0.4
極性表面積: 86.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 234

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 144 °C · >144°C (dec.)
沸点: 563 · 563.0±40.0 °C(Predicted)
比重(密度): 1.356 · 1.356±0.06 g/cm3(Predicted)
貯蔵温度: Hygroscopic, Refrigerator, under inert atmosphere
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.52 · 3.52±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
安定性: 吸湿性
主な用途: 臨床検査
InChI: 1S/C10H11NO4/c12-8-3-1-7(2-4-8)5-9(13)11-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
InChIKey: CPPDWYIPKSSNNM-UHFFFAOYSA-N
SMILES: OC(CNC(CC1=CC=C(O)C=C1)=O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

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

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

wgk: WGK 3
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用p-Hydroxyphenylacetylglycine is derived from the metabolism of L-DOPA (D533751), a dopamine precursor that induces dyskinesia in Parkinson’s disease patients. p-Hydroxyphenylacetylglycine is also used as a reagent to synthesize novel piperazine salts that have antimicrobial activity against Escherichia coli and Bacillus subtilis.

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補足説明

定義ChEBI: Phenylacetylglycine hydroxylated at the phenyl C-4 position.