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(+)-Lansoprazole
CAS: 138530-94-6 | C16H14F3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138530-94-6
Molecular Formula:
C16H14F3N3O2S
Molecular Mass:
369.37 g/mol
Names and Synonyms:
(+)-Lansoprazole
2-[(R)-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
1H-Benzimidazole, 2-[(R)-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-
1H-Benzimidazole, 2-[[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-, (R)-
(+)-Lansoprazole
R-(+)-Lansoprazole
(R)-2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-1H-benzimidazole
(R)-2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
Dexlansoprazole
(R)-Lansoprazole
T 168390
TAK 390
Dexilant
Dextrolansoprazole
(+)-Lansoprazol
2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
Identifiers:
SMILES:
Cc1c(OCC(F)(F)F)ccnc1C[S@@](=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)/t25-/m1/s1
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 | 369.37 g/mol | CAS Common Chemistry |
| 369.3680000000001 g/mol | RDKit | |
| 369.07588234800005 g/mol | RDKit | |
| Canonical SMILES | O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCC(F)(F)F)=C3C | CAS Common Chemistry |
| 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)/t25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJIHNNLFOKEZEW-RUZDIDTESA-N | CAS Common Chemistry |
| Name | (+)-Lansoprazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 3.515220000000001 | RDKit |
| Molar Refractivity | 86.73010000000004 | RDKit |
