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Esomeprazole Sodium
CAS: 161796-78-7 | C17H19N3NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
161796-78-7
Molecular Formula:
C17H19N3NaO3S
Molecular Mass:
368.41 g/mol
Names and Synonyms:
Esomeprazole Sodium
1H-Benzimidazole, 6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt (1:1)
1H-Benzimidazole, 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt, (S)-
1H-Benzimidazole, 5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodium salt
Esomeprazole sodium
H 199/18 sodium
S-Omeprazole sodium
(S)-Omeprazole sodium
Esomeprazole sodium salt
(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt
Identifiers:
SMILES:
COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1.[Na]
InChI:
InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/t24-;/m0./s1
Key Properties
Melting Point
156 °C (approx)
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 | 368.41 g/mol | CAS Common Chemistry |
| 368.4140000000001 g/mol | RDKit | |
| 368.10448174800007 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/t24-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HVAJOLFRLWQQQL-JIDHJSLPSA-N | CAS Common Chemistry |
| Melting Point | 156 °C (approx) | CAS Common Chemistry |
| Name | Esomeprazole sodium | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.1 Ų | RDKit |
| LogP | 2.5189399999999997 | RDKit |
| Molar Refractivity | 98.77510000000005 | RDKit |
