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Molecule
Pantoprazole Sodium Sesquihydrate
CAS: 164579-32-2 · C16H17F2N3NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 164579-32-2
- Molecular Formula
- C16H17F2N3NaO5S
- Molecular Mass
- 424.38 g/mol
Identifiers
CAS Registry Number
164579-32-2
SMILES
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.[Na]
InChI Key
RJRBTVMZZGMTQI-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;1H2
Names and Synonyms
- Pantoprazole Sodium Sesquihydrate Common Name
- 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:2:3) Synonym
- Pantoprazole sodium sesquihydrate Synonym
- Pantosec Synonym
- Pantodac Synonym
- 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:3) Synonym
- Pantoprazole sodium hydrate Synonym
- PAN Synonym
- PANTOCIP Synonym
- PANTOP Synonym
- Allpan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.38 g/mol | CAS Common Chemistry |
| 424.3810000000001 g/mol | RDKit | |
| 424.381 g/mol | RDKit | |
| 425.382 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(C1=NC=2C=C(OC(F)F)C=CC2N1)CC3=NC=CC(OC)=C3OC.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H15F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RJRBTVMZZGMTQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pantoprazole sodium sesquihydrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.83 Ų | RDKit |
| 122.74 Ų | chempirical lib | |
| LogP | 1.6787999999999998 | RDKit |
| 1.6788 | RDKit | |
| Molar Refractivity | 99.54690000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 424.075467364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 424.38 g/mol. Edit any field — others recompute live.
