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| CAS No.: | 161796-78-7 |
|---|---|
| Name: | 1H-Benzimidazole,6-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodiumsalt (1:1) |
| Molecular Structure: | |
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| Formula: | C17H20N3NaO3S |
| Molecular Weight: | 369.41 |
| Synonyms: | (S)-(-)-omeprazole Sodium;1H-Benzimidazole,5-methoxy-2-[(S)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, sodiumsalt (9CI);5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl-1H-benzimidazole sodium salt;S-Omeprazole sodium; |
| EINECS: | 620-470-6 |
| Melting Point: | 156 °C (approx) |
| Boiling Point: | 618.9 °C at 760 mmHg |
| Flash Point: | 328.1 °C |
| PSA: | 85.45000 |
| LogP: | 3.55120 |
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Specification
The IUPAC name of Esomeprazole sodium is sodium 5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide. With the CAS registry number 161796-78-7, it is also named as 5-Methoxy-2-((S)-((4-methoxy-3,5-dimethyl-2-pyridyl)methyl)sulfinyl-1H-benzimidazole sodium salt. The product's category is Active Pharmaceutical Ingredients, and the other registry number is 174610-96-9. In addition, its molecular formula is C17H20N3NaO3S and molecular weight is 369.41.
The other characteristics of Esomeprazole sodium can be summarized as: (1)ACD/LogP: 0.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15; (8)ACD/KOC (pH 7.4): 26; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 82.9 Å2; (13)Flash Point: 328.1 °C; (14)Enthalpy of Vaporization: 91.75 kJ/mol; (15)Boiling Point: 618.9 °C at 760 mmHg; (16)Vapour Pressure: 3.04E-15 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].O=S(C2[N-]c1ccc(OC)cc1N2)Cc3ncc(c(OC)c3C)C
(2)InChI: InChI=1/C17H20N3O3S.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;/h5-8,17,20H,9H2,1-4H3;/q-1;+1/t17,24-;/m0./s1
(3)InChIKey: YOIWYODMTXDBRG-DPGOWHRRBR
(4)Std. InChI: InChI=1S/C17H20N3O3S.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;/h5-8,17,20H,9H2,1-4H3;/q-1;+1/t17,24-;/m0./s1
(5)Std. InChIKey: YOIWYODMTXDBRG-DPGOWHRRSA-N