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Lansoprazole
CAS: 103577-45-3 | C16H14F3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103577-45-3
Molecular Formula:
C16H14F3N3O2S
Molecular Weight:
369.3680000000001 g/mol
Names and Synonyms:
Lansoprazole
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole
RS-lansoprazole
Lanso
Alter
Lanzo
Lansofast
Lansor
Zoton
Suprecid
Promp
Ogastro
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole
Lansoprazole
2-[3-Methyl-4-(2,2,2-trifluoro-ethoxy)-pyridin-2-ylmethanesulfinyl]-1H-benzoimidazole
Lasoprazole
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)sulfinyl)-1H-benzimidazole
2-[[[4-(2,2,2-Trifluoroethoxy)-3-methylpyridin-2-yl]methyl]sulfinyl]-1H-benzimidazole
Lanzopen
Takepron OD
Lansox
Lansophed
Lancid
Ketian
Lanzopral
Lanzol 30
Lanz
Lanston
Lanproton
Lanfast
Prevacid
AG 1749
Levant
Davur
Cinfa
Lanzole
Propilan
Lanzol
Tapepron
Ogast
Ulpax
Takepron
A 65006
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-
(±)-Lansoprazol
Lanpro
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]benzimidazole
Lapraz
Prosogan
Lansopep
Agopton
Ilsatec
Lanzor
PP/K-10
(±)-Lansoprazole
Identifiers:
SMILES:
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChI:
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 369.3680000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 369.07588234800005 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 25 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.87 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.515220000000001 | RDKit |
| molecular_mass | 369.37 g/mol | Legacy Database |
| cas-canonical-smile | O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCC(F)(F)F)=C3C None | Legacy Database |
| cas-inchi | InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) None | Legacy Database |
| cas-inchi-key | InChIKey=MJIHNNLFOKEZEW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178-182 °C (decomp) None | Legacy Database |
| cas-name | Lansoprazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.73010000000004 | RDKit |
