N-(2-thioxo-4-oxothiazolidin)essigsure

3-Thiazolidineacetic acid, 4-oxo-2-thioxo-

HCID 79793CAS 5718-83-2

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Grundinformationen

Standard-SMILES: O=C(O)CN1C(=O)CSC1=S
InChIKey: JGRMXPSUZIYDRR-UHFFFAOYSA-N
Summenformel: C5H5NO3S2
Durchschnittliche Molmasse: 191,2 g/mol
Monoisotopische Masse: 190,97108502

Namen und Bezeichner

Bevorzugter Name: 3-Thiazolidineacetic acid, 4-oxo-2-thioxo-
IUPAC: 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
Lokaler Name: N-(2-thioxo-4-oxothiazolidin)essigsure
Englischer Name: Rhodanine-3-acetic acid
Summenformel: C5H5NO3S2
Molmasse: 191.23

Namen und Synonyme

5718-83-2Rhodanine-3-acetic acid3-Thiazolidineacetic acid, 4-oxo-2-thioxo-3-(Carboxymethyl)rhodanineNSC 40450EINECS 227-220-1DTXSID1063986RefChem:95461DTXCID9042178JGRMXPSUZIYDRR-UHFFFAOYSA-NRhodanine-N-acetic acid2-(4-oxo-2-thioxothiazolidin-3-yl)acetic acid

Weitere Namen anzeigen

Epa－intBAURORA 4784AKOS B023269AKOS BBS-00002149TIMTEC-BB SBB003632IFLAB-BB F1074-0188Rhodanine acetic acidOTAVA-BB BB0123270317Rhodanine-3-aceticaci

3-Rhodanineacetic acidN-CARBOXYMETHYLRHODANINE4-Oxo-2-thioxo-3-thiazolidinylacetic acid2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acidN-(Carboxymethyl)rhodanine4-Oxo-2-thioxo-3-thiazolidineacetic acidMFCD00005491(4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid

Datenbank-Bezeichner

CAS: 5718-83-2
PubChem CID: 79793
DTXSID: DTXSID1063986
ChEMBL: CHEMBL224441
EC Number: 227-220-1
Nikkaji: J41.428J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 115 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 228

Experimentelle und physikochemische Eigenschaften

Solubility>28.7 [ug/mL] (The mean of the results at pH 7.4)

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (lit.)
Siedepunkt: 375.4 · 375.4±44.0 °C(Predicted)
Dichte: 1.492 · 1.492 (estimate)
Brechungsindex: 1.548 · 1.5480 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 25 mg/mL, · methanol: soluble25mg/mL, clear, yellow
Aggregatzustand: solid
pka: 3.75 · 3.75±0.10(Predicted)
Farbe: Off-White to Pale Beige
BRN: 149513 · 149513
InChI: InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
InChIKey: JGRMXPSUZIYDRR-UHFFFAOYSA-N
SMILES: S1CC(=O)N(CC(O)=O)C1=S
CAS Datenbank: 5718 · 5718-83-2(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Thiazolidineacetic acid, 4-oxo-2-thioxo- (5718-83-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information3-Thiazolidineacetic acid, 4-oxo-2-thioxo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)