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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
Names and Synonyms:
Rabeprazole
1H-Benzimidazole, 2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-
2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]benzimidazole
Rabeprazole
LY 307640
2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole
Pariets
2-[[[4-(3-Methoxypropoxy)-3-methyl-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole
2-[[[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl]sulfinyl]-1H-benzimidazole
Habeprazole
(±)-Rabeprazole
2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
Rabeloc
Rabiral
Newprazole
Rabemax
Dexrabeprazol
2-[4-(3-Methoxy-propoxy)-3-methyl-pyridin-2-ylmethanesulfinyl]-1H-benzoimidazole
Identifiers:
SMILES:
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C
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)
Key Properties
Melting Point
99-100 °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 | 359.45 g/mol | CAS Common Chemistry |
| 359.451 g/mol | RDKit | |
| 359.13036253200005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 97.16810000000005 | RDKit |
