Pantoprazole sulfide

HCID 9799341

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Basic information

CAS: 102625-64-9
Standard SMILES: COc1ccnc(CSc2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChIKey: UKILEIRWOYBGEJ-UHFFFAOYSA-N
Molecular formula: C16H15F2N3O3S
Average molar mass: 367.377 g/mol
Monoisotopic mass: 367.08021878

Names & identifiers

Preferred name: Pantoprazole sulfide
IUPAC: 6-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
English name: 5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole
Molecular formula: C16H15F2N3O3S
Molecular weight: 367.37

Names & synonyms

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 94.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 25
Formal charge: 0
Complexity: 424

Physicochemical properties

Melting point: 110 · 110-118°C
Boiling point: 526.3 · 526.3±60.0 °C(Predicted)
Density: 1.43 · 1.43±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 8.97 · 8.97±0.10(Predicted)
color: 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 DataBase Reference: 102625 · 102625-64-9(CAS DataBase Reference)
FDA UNII: 6 X03HIB · BWZ6X03HIB
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2933399090 · 2933399090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 5 items

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.