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Molecule
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
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Basic Information
- CAS Registry Number
- 138786-67-1
- Molecular Formula
- C16H15F2N3NaO4S
- Molecular Mass
- 406.37 g/mol
Identifiers
CAS Registry Number
138786-67-1
SMILES
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC.[Na]
InChI Key
WHCXDEORRDVLKS-UHFFFAOYSA-N
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);
Names and Synonyms
- 1H-Benzimidazole, 6-(Difluoromethoxy)-2-[[(3,4-Dimethoxy-2-Pyridinyl)Methyl]Sulfinyl]-, Sodium Salt (1:1) Systematic Name
- 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt (1:1) Synonym
- 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-, sodium salt Synonym
- Pantoprazole sodium Synonym
- Protonix Synonym
- Controloc Synonym
- Pantoloc Synonym
- Pantoprazole sodium salt Synonym
- Zurcal Synonym
- 5-Difluoromethoxy-2-[[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl]-1H-benzimidazole sodium salt Synonym
- Pantecta Synonym
- Nolpaza Synonym
- Somac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.37 g/mol | CAS Common Chemistry |
| 406.36600000000004 g/mol | RDKit | |
| 406.366 g/mol | RDKit | |
| 407.367 g/mol | chempirical lib | |
| 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 |
| 2.43 | chempirical lib | |
| Molar Refractivity | 95.93310000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 406.06490268000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 406.37 g/mol. Edit any field — others recompute live.
