Omeprazole sulfide

HCID 155794

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Grundinformationen

CAS: 73590-85-9
Standard-SMILES: COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1
InChIKey: XURCIPRUUASYLR-UHFFFAOYSA-N
Summenformel: C17H19N3O2S
Durchschnittliche Molmasse: 329,4 g/mol
Monoisotopische Masse: 329,11979785

Überblick

Omeprazole sulfide is a member of benzimidazoles.

Namen und Bezeichner

Bevorzugter Name: Omeprazole sulfide
IUPAC: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
Englischer Name: Ufiprazole
Summenformel: C17H19N3O2S
Molmasse: 329.42

Namen und Synonyme

UFIPRAZOLE73590-85-9Omeprazole sulfideomeprazole sulphideUfiprazolUfiprazolumDTXSID70578166FFV1V867CDTXCID8031605RefChem:900978PyrmetazoleOmeprazole metabolite Omeprazole sulfide

Weitere Namen anzeigen

5-METHOXY-2-[[(3,5-DIMETHYL-4-METHOXY PYRIDINYL)-METHYL]THIO]-1H-BENZIMIDAZOLEEsomeprazole impurity C5-METHOXY-2-(4-METHOXY-3,5-DIMETHYL-2-PYRIDINYL)METHYL THIO-1H-BENZIMIDAZOLE2-{[(3,5-dimethyl-4-methoxy-2-pyridinyl)-methyl]-thio}-5-methoxy-1h-benzimidazole5-METHOXY-2-{[(3,5-DIMETHYL-4-METHOXY-2-PYRIDINYL)METHYL]THIO}-1H-BENZIMIDAZOLE (OMEPRAZOLE SULFIDE)e SuLH 168/22

5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]thio]benzimidazoleUfiprazole [INN]MFCD008690215-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-1H-benzimidazoleCHEMBL892CAS-73590-85-95-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole

Datenbank-Bezeichner

CAS: 73590-85-9
PubChem CID: 155794
DTXSID: DTXSID7057816
ChEMBL: CHEMBL892
ChEBI: CHEBI:188255
UNII: 6FFV1V867C
EC Number: 615-997-3
Nikkaji: J326.034H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 85,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 23
Formalladung: 0
Komplexität: 387

Physikochemische Eigenschaften

Schmelzpunkt: 122 to · 122.0 to 126.0 °C
Siedepunkt: 539.7 · 539.7±60.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 9.81 · 9.81±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: pharmaceutical small molecule
Kosmetik-Inhaltsstoffe Funktionen: SKIN CONDITIONING
InChI: InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKey: XURCIPRUUASYLR-UHFFFAOYSA-N
SMILES: C1(SCC2=NC=C(C)C(OC)=C2C)NC2=CC(OC)=CC=C2N=1
CAS Datenbank: 73590 · 73590-85-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (78%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 31-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20580

Hazard Classes and CategoriesSkin Irrit. 2 (78%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Anwendungen · 1 Eintrag

BeschreibungOmeprazole sulfide is an intermediate used in the production of the gastric proton pump inhibitors, omeprazole and esomeprazole . As a degradation product, it is reported to be a direct-acting inhibitor of cytochrome P450 2C19 in pooled human liver microsomes (IC50 = 9.7 μM).