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Molecule
Pantoprazole
CAS: 102625-70-7 · C16H15F2N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102625-70-7
- Molecular Formula
- C16H15F2N3O4S
- Molecular Mass
- 383.38 g/mol
Identifiers
CAS Registry Number
102625-70-7
SMILES
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChI Key
IQPSEEYGBUAQFF-UHFFFAOYSA-N
InChI
InChI=1S/C16H15F2N3O4S/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)
Names and Synonyms
- Pantoprazole Common Name
- Zovanta Synonym
- 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]- Synonym
- 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]- Synonym
- 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- Pantoprazole Synonym
- SKF 96022 Synonym
- BY 1023 Synonym
- 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Synonym
- Pantozol Synonym
- (±)-Pantoprazole Synonym
- 2-[[(3,4-Dimethoxypyridin-2-yl)methyl]sulfinyl]-5-difluoromethoxy-1H-benzimidazole Synonym
- Pantocid Synonym
- Protium Synonym
- Protium (pharmaceutical) Synonym
- Altopan Synonym
- Pantopan Synonym
- Pantecta Control Synonym
- Pantoloc Control Synonym
- Pantozol Control Synonym
- Somac Control Synonym
- Controloc Control Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.38 g/mol | CAS Common Chemistry |
| 383.37600000000003 g/mol | RDKit | |
| 383.376 g/mol | RDKit | |
| 383.369 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=NC=2C=C(OC(F)F)C=CC2N1)CC3=NC=CC(OC)=C3OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H15F2N3O4S/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) | CAS Common Chemistry |
| InChI Key | InChIKey=IQPSEEYGBUAQFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-140 °C (decomp) | CAS Common Chemistry |
| Name | Pantoprazole | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.33 Ų | RDKit |
| LogP | 2.8843000000000005 | RDKit |
| 2.8843 | RDKit | |
| Molar Refractivity | 90.17910000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 383.0751334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 383.38 g/mol. Edit any field — others recompute live.
