Pantoprazole sulfide

HCID 9799341CAS 102625-64-9

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Grundinformationen

Standard-SMILES: COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N
Summenformel: C16H15F2N3O3S
Durchschnittliche Molmasse: 367,377 g/mol
Monoisotopische Masse: 367,08021878

Namen und Bezeichner

Bevorzugter Name: Pantoprazole sulfide
IUPAC: 6-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
Englischer Name: 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole
Summenformel: C16H15F2N3O3S
Molmasse: 367.37

Namen und Synonyme

PANTOPRAZOLE SULFIDEPantoprazole Related CoMpound B5-(DifluoroMethoxy)-2-(((3,4-diMethoxypyridin-2-yl)Methyl)thio)-1H-benzo[d]iMidazolePantoprazole-2pantoprazole sulphidePantoprazole Ep Imp BPantoprazole ThioetherPantoprazoleSulfide>5-DifluoroMethoxy-2-[(3Pantoprazole condensate

Datenbank-Bezeichner

CAS: 102625-64-9
PubChem CID: 9799341
DTXSID: DTXSID30145418
UNII: BWZ6X03HIB
EC Number: 700-025-3
Nikkaji: J2.182.702I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 94,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 7
Schwere Atome: 25
Formalladung: 0
Komplexität: 424

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-118°C
Siedepunkt: 526.3 · 526.3±60.0 °C(Predicted)
Dichte: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 8.97 · 8.97±0.10(Predicted)
Farbe: Off-White to Light Brown
BRN: 5358607 · 5358607
Major Application: pharmaceutical
InChI: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N
SMILES: C1(SCC2=NC=CC(OC)=C2OC)NC2=CC(OC(F)F)=CC=C2N=1
CAS Datenbank: 102625 · 102625-64-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.