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Molecule
Rabeprazole Sodium
CAS: 117976-90-6 · C18H21N3NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117976-90-6
- Molecular Formula
- C18H21N3NaO3S
- Molecular Mass
- 382.44 g/mol
Identifiers
CAS Registry Number
117976-90-6
SMILES
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C.[Na]
InChI Key
MLQSMKIAIQJZSZ-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);
Names and Synonyms
- Rabeprazole Sodium Synonym
- 1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-, sodium salt (1:1) Synonym
- 1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-, sodium salt Synonym
- E 3810 Synonym
- LY 307640 sodium Synonym
- Rabeprazole sodium Synonym
- Pariprazole Synonym
- Pariet Synonym
- Aciphex Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl]sulfinyl]-1H-benzimidazole sodium salt Synonym
- Rabicip Synonym
- Pepcia Synonym
- Razo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.44 g/mol | CAS Common Chemistry |
| 382.44100000000003 g/mol | RDKit | |
| 382.441 g/mol | RDKit | |
| 383.442 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCCCOC)=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21); | CAS Common Chemistry |
| InChI Key | InChIKey=MLQSMKIAIQJZSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C (decomp) | CAS Common Chemistry |
| Name | Rabeprazole sodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.1 Ų | RDKit |
| LogP | 2.60862 | RDKit |
| 2.6086 | RDKit | |
| Molar Refractivity | 102.92210000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 382.12013181200007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 382.44 g/mol. Edit any field — others recompute live.
