2-マレイミド酢酸

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

HCID 319935CAS 25021-08-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CN1C(=O)C=CC1=O
InChIKey: GBKPNGVKZQBPCZ-UHFFFAOYSA-N
分子式: C6H5NO4
平均分子量: 155.11 g/mol
単同位体質量: 155.02185764

名称と識別子

優先名称: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
IUPAC: 2-(2,5-dioxopyrrol-1-yl)acetic acid
現地名: 2-マレイミド酢酸
英語名: 2-Maleimido acetic acid
分子式: C6H5NO4
分子量: 155.11

名称と別名

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acidRefChem:452115607-487-425021-08-32-Maleimido acetic acid2-(2,5-dioxopyrrol-1-yl)acetic acid2-Maleimidoacetic acidMaleimidoacetic AcidMFCD004572542,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic AcidMLS003107259(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

名称をさらに表示

2-マレイミド酢酸マレイミド酢酸N-MaleoylglycineN-MaleiMidoglycineN,N-maleoyl-glycine2-maleimide acetic acidN-(CarboxyMethyl)MaleiMide2-MALEIMIDO ACETIC ACID 97%

2-Maleimidoaceticacid2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-acetic Acid; N-(Carboxymethyl)maleimide; N-Maleimidoglycine; N-Maleoylglycine; NSC 266055;N-maleyl glycine1H-Pyrrole-1-acetic acid, 2,5-dihydro-2,5-dioxo-NSC266055NSC 2660552,5-dihydro-2,5-dioxopyrrol-1-ylacetic acidSCHEMBL515800

データベース識別子

CAS: 25021-08-3
PubChem CID: 319935
DTXSID: DTXSID40313040
ChEMBL: CHEMBL1878916
EC Number: 607-487-4
Nikkaji: J654.141K

物性

構造計算による物性

XLogP: -0.1
極性表面積: 74.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 237

物理化学的性質

融点: 114 °C · 114 °C(Solv: chloroform (67-66-3))
沸点: 376.7 · 376.7±25.0 °C(Predicted)
比重(密度): 1.578 · 1.578±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: soluble in DMSO, Methanol
外見: powder to crystal
酸解離定数(Pka): 3.31 · 3.31±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C6H5NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-2H,3H2,(H,10,11)
InChIKey: GBKPNGVKZQBPCZ-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C(=O)C=CC1=O

化学的性質

化学的特性White to Almost white powder to crystal or Pale Yellow Solid.

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (50%)

安全データ

hs_code: 2925.19.4200

化学と産業

応用分野 · 1 件

使用Maleimidoacetic Acid (CAS# 25021-08-3) is a heterocyclic organic compound that has a variety of uses in organic synthesis. It contains both a maleimide and carboxylic acid functional group, making it a versatile reagent for coupling reactions with amine-containing compounds.

上流・下流製品情報

上流原料

2-Butenoic acid, 4-[(carboxymethyl)amino]-4-oxo-トリエチルアミンジクロロメタン

下流製品

マレイミド酢酸 N-スクシンイミジル

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