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Pantoprazole Dimer (>90%)

CAT: 0572-TRC-P182900-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P182900-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2115779-15-0
Synonyms
6,6'-Bis(difluoromethoxy)-2,2'-bis(((3,4-dimethoxypyridin-2-yl)methyl)sulfinyl)-3H,3'H-5,5'-bibenzo[d]imidazolel; USP Pantoprazole Related Compound E;
Hazard Statement
No Data Available
Smiles
COc1ccnc(CS(=O)c2nc3cc(c(OC(F)F)cc3[nH]2)c4cc5nc([nH]c5cc4OC(F)F)S(=O)Cc6nccc(OC)c6OC)c1OC
Molecular Formula
C32H28F4N6O8S2
Molecular Weight
764.72
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pantoprazole dimer
CAS Number2115779-15-0
PubChem CID139033053
IUPAC Name5-(difluoromethoxy)-6-[6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl]-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
Molecular FormulaC32H28F4N6O8S2
Molecular Weight764.7
XLogP4.4
Topological Polar Surface Area211
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Heavy Atom Count52
Formal Charge0
Complexity1120
SMILES
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C(=C3)OC(F)F)C4=CC5=C(C=C4OC(F)F)N=C(N5)S(=O)CC6=NC=CC(=C6OC)OC)OC
InChI
InChI=1S/C32H28F4N6O8S2/c1-45-23-5-7-37-21(27(23)47-3)13-51(43)31-39-17-9-15(25(49-29(33)34)11-19(17)41-31)16-10-18-20(12-26(16)50-30(35)36)42-32(40-18)52(44)14-22-28(48-4)24(46-2)6-8-38-22/h5-12,29-30H,13-14H2,1-4H3,(H,39,41)(H,40,42)
InChIKey
HTDAWOKDELVUAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pantoprazole dimer
CAS: 2115779-15-0
CID: 139033053
Formula: C32H28F4N6O8S2
MW: 764.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight764.7
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Exact Mass764.13461687
Monoisotopic Mass764.13461687
Topological Polar Surface Area211 Ų
Heavy Atom Count52
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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