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| CAS No.: | 217087-09-7 |
|---|---|
| Name: | Esomeprazole magnesium trihydrate |
| Molecular Structure: | |
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| Formula: | 2(C17H18N3O3S).Mg.3(H2O) |
| Molecular Weight: | 767.17 |
| Synonyms: | Magnesium,bis[6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl-kO]-1H-benzimidazolato-kN3]-, trihydrate, (T-4)- (9CI);(S)-Omeprazole magnesium trihydrate;Esomeprazole magnesium;Nexium; |
| EINECS: | 669-839-3 |
| Melting Point: | 184-189 °C (dec.) |
| Boiling Point: | 600 °C at 760 mmHg |
| Flash Point: | 316.7 °C |
| Appearance: | off-white powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 198.59000 |
| LogP: | 6.90950 |
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Specification
The IUPAC name of Esomeprazole magnesium trihydrate is magnesium 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide trihydrate. With the CAS registry number 217087-09-7, it is also named as Nexium. The product's categories are Chiral Reagents; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, it is off-white powder, which is used as gastric proton-pump inhibitor. In addition, its molecular formula is 2(C17H18N3O3S).Mg.3(H2O) and molecular weight is 767.17.
The other characteristics of Esomeprazole magnesium trihydrate can be summarized as: (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 15; (3)Rotatable Bond Count: 10; (4)Exact Mass: 766.23051; (5)MonoIsotopic Mass: 766.23051; (6)Topological Polar Surface Area: 166; (7)Heavy Atom Count: 52; (8)Complexity: 453; (9)Flash Point: 316.7 °C; (10)Enthalpy of Vaporization: 89.31 kJ/mol; (11)Boiling Point: 600 °C at 760 mmHg; (12)Vapour Pressure: 2.35E-14 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Mg+2].O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O=S(c1[n-]c2ccc(OC)cc2n1)Cc3ncc(c(OC)c3C)C.O.O.O
(2)InChI: InChI=1/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;
(3)InChIKey: VEVZQDGATGBLIC-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;
(5)Std. InChIKey: VEVZQDGATGBLIC-UHFFFAOYSA-N