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| CAS No.: | 95382-33-5 |
|---|---|
| Name: | Omeprazole magnesium |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C34H38MgN6O6S2 |
| Molecular Weight: | 713.133 |
| Synonyms: | Magnesium,bis[5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazolato]-,(T-4)-;1H-Benzimidazole,5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, magnesiumcomplex;Magnesium omeprazole;Omeprazole magnesium; |
| Boiling Point: | 600 °C at 760 mmHg |
| Flash Point: | 316.7 °C |
| PSA: | 96.31000 |
| LogP: | 3.99040 |
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Specification
The Omeprazole magnesium, with CAS registry number 95382-33-5, has the systematic name of 1H-benzimidazole, 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-, magnesium salt. And its classification code is Gastric acid secretory depressant. The chemical formula of this chemical is C34H38MgN6O6S2.
Physical properties of Omeprazole magnesium: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.17; (5)ACD/BCF (pH 5.5): 22.95; (6)ACD/BCF (pH 7.4): 26.19; (7)ACD/KOC (pH 5.5): 315.1; (8)ACD/KOC (pH 7.4): 359.55; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 85.45 Å2; (13)Enthalpy of Vaporization: 89.31 kJ/mol; (14)Vapour Pressure: 2.35E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Mg+2].O=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C.O=S(c2nc1ccc(OC)cc1n2)Cc3ncc(c(OC)c3C)C
(2)InChI: InChI=1/2C17H19N3O3S.Mg/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,(H,19,20);/q;;+2
(3)InChIKey: ZAUIQBMEUIXDRJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/2C17H19N3O3S.Mg/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,(H,19,20);/q;;+2
(5)Std. InChIKey: ZAUIQBMEUIXDRJ-UHFFFAOYSA-N