(±)-N-(Tetrahydro-2-oxothien-3-yl)acetamid

Citiolone

HCID 14520

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Grundinformationen

CAS: 1195-16-0
Standard-SMILES: CC(=O)NC1CCSC1=O
InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
Summenformel: C6H9NO2S
Durchschnittliche Molmasse: 159,21 g/mol
Monoisotopische Masse: 159,0353997

Namen und Bezeichner

Bevorzugter Name: Citiolone
IUPAC: N-(2-oxothiolan-3-yl)acetamide
Lokaler Name: (±)-N-(Tetrahydro-2-oxothien-3-yl)acetamid
Englischer Name: Citiolone
Summenformel: C6H9NO2S
Molmasse: 159.21

Namen und Synonyme

citiolone1195-16-0Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-N-(2-oxothiolan-3-yl)acetamideN-(TETRAHYDRO-2-OXO-3-THIENYL)ACETAMIDEN-Acetylhomocysteine thiolactoneCitiolonaCitiolonumDTXSID004588870JKL15MUHNSC-22878DTXCID8025888

Weitere Namen anzeigen

N-ACETYL-DL-HOMOCYSTEINE THIOLACTONEcdpcWest for walterCitiolone USP/EP/BPLABOTEST-BB LT00112293citicoline diphosphate cholineDL-N-ACETYLHOMOCYSTEINETHIOLACTINEAcetyl-DL-homocysteine thiolactone

cythioloneRefChem:126509A05BA04214-793-8241-841-517896-21-8CitiolaseDL-N-Acetylhomocysteine thiolactone

Datenbank-Bezeichner

CAS: 1195-16-0、17896-21-8
PubChem CID: 14520
DTXSID: DTXSID0045888
ChEMBL: CHEMBL2104457
ChEBI: CHEBI:94403
UNII: 70JKL15MUH
EC Number: 214-793-8、241-841-5
Nikkaji: J7.308C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 71,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 169

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 1 Eintrag

126.7 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.49 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；149.02 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；136.17 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 109 · 109-111 °C
Dichte: 1.202 · 1.202 (estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: -20 °C · -20°C
Aggregatzustand: Crystalline Powder
Farbe: White to off-white
InChI: InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
SMILES: C1(NC(=O)C)CCSC1=O
CAS Datenbank: 17896 · 17896-21-8(CAS DataBase Reference)
EPA chemische Informationen: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- (17896-21-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；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

Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-

Other Safety InformationIMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Environment tier I assessment；IMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Human health tier I assessment

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Regulatorische Informationen

Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-

Sicherheitsdaten

wgk: 3
hs_code: 29349990
RTECS-Nr.: AC8680000
risk_code: 25
Toxizität: mouse,LD50,intravenous,1200mg/kg (1200mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958.
hazard_code: T
safety_code: 22-24/25-45