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Pantoprazole Sodium Sesquihydrate
CAS: 164579-32-2 | C16H17F2N3NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
164579-32-2
Molecular Formula:
C16H17F2N3NaO5S
Molecular Mass:
424.38 g/mol
Names and Synonyms:
Pantoprazole Sodium Sesquihydrate
1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:2:3)
Pantoprazole sodium sesquihydrate
Pantosec
Pantodac
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt, hydrate (2:3)
Pantoprazole sodium hydrate
PAN
PANTOCIP
PANTOP
Allpan
Identifiers:
SMILES:
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.O.[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.38 g/mol | CAS Common Chemistry |
| 424.3810000000001 g/mol | RDKit | |
| 424.075467364 g/mol | RDKit | |
| 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 |
| LogP | 1.6787999999999998 | RDKit |
| Molar Refractivity | 99.54690000000002 | RDKit |
