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Molecule
Rabeprazole
CAS: 117976-89-3 · C18H21N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117976-89-3
- Molecular Formula
- C18H21N3O3S
- Molecular Mass
- 359.45 g/mol
Identifiers
CAS Registry Number
117976-89-3
SMILES
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
InChI Key
YREYEVIYCVEVJK-UHFFFAOYSA-N
InChI
InChI=1S/C18H21N3O3S/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 Synonym
- 1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]- Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]benzimidazole Synonym
- Rabeprazole Synonym
- LY 307640 Synonym
- 2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- Pariets Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- 2-[[[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl]sulfinyl]-1H-benzimidazole Synonym
- Habeprazole Synonym
- (±)-Rabeprazole Synonym
- 2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole Synonym
- Rabeloc Synonym
- Rabiral Synonym
- Newprazole Synonym
- Rabemax Synonym
- Dexrabeprazol Synonym
- 2-[4-(3-Methoxy-propoxy)-3-methyl-pyridin-2-ylmethanesulfinyl]-1H-benzoimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.45 g/mol | CAS Common Chemistry |
| 359.451 g/mol | RDKit | |
| 359.444 g/mol | chempirical lib | |
| Canonical SMILES | O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCCCOC)=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N3O3S/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=YREYEVIYCVEVJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C (decomp) | CAS Common Chemistry |
| Name | Rabeprazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 2.989420000000001 | RDKit |
| 2.9894 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 97.16810000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 359.13036253200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 359.45 g/mol. Edit any field — others recompute live.
