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

HCID 319935CAS 25021-08-3

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Grundinformationen

Standard-SMILES: O=C(O)CN1C(=O)C=CC1=O
InChIKey: GBKPNGVKZQBPCZ-UHFFFAOYSA-N
Summenformel: C6H5NO4
Durchschnittliche Molmasse: 155,11 g/mol
Monoisotopische Masse: 155,02185764

Namen und Bezeichner

Bevorzugter Name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
IUPAC: 2-(2,5-dioxopyrrol-1-yl)acetic acid
Englischer Name: 2-Maleimido acetic acid
Summenformel: C6H5NO4
Molmasse: 155.11

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 74,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Schmelzpunkt: 114 °C · 114 °C(Solv: chloroform (67-66-3))
Siedepunkt: 376.7 · 376.7±25.0 °C(Predicted)
Dichte: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in DMSO, Methanol
Aggregatzustand: powder to crystal
pka: 3.31 · 3.31±0.10(Predicted)
Farbe: 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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

hs_code: 2925.19.4200

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMaleimidoacetic 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.