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1H-Benzimidazole, 6-(Difluoromethoxy)-2-[[(3,4-Dimethoxy-2-Pyridinyl)Methyl]Sulfinyl]-, Sodium Salt (1:1)
CAS: 138786-67-1 | C16H15F2N3NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138786-67-1
Molecular Formula:
C16H15F2N3NaO4S
Molecular Mass:
406.37 g/mol
Names and Synonyms:
1H-Benzimidazole, 6-(Difluoromethoxy)-2-[[(3,4-Dimethoxy-2-Pyridinyl)Methyl]Sulfinyl]-, Sodium Salt (1:1)
1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt (1:1)
1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt
Pantoprazole sodium
Protonix
Controloc
Pantoloc
Pantoprazole sodium salt
Zurcal
5-Difluoromethoxy-2-[[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole sodium salt
Pantecta
Nolpaza
Somac
Identifiers:
SMILES:
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.[Na]
InChI:
InChI=1S/C16H15F2N3O4S.Na/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);
Key Properties
Melting Point
>130 °C (decomp)
CAS Common Chemistry
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 | 406.37 g/mol | CAS Common Chemistry |
| 406.36600000000004 g/mol | RDKit | |
| 406.06490268000005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(C1=NC=2C=C(OC(F)F)C=CC2N1)CC3=NC=CC(OC)=C3OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H15F2N3O4S.Na/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=WHCXDEORRDVLKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >130 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 2.5035 | RDKit |
| Molar Refractivity | 95.93310000000002 | RDKit |
