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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 95510-70-6 | MDL No. : | MFCD07802816 |
Formula : | C17H18N3NaO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 367.40 | Pubchem ID : | - |
Synonyms : |
H 16868 sodium
|
Chemical Name : | Sodium 6-methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide |
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 92.67 |
TPSA : | 93.41 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.96 cm/s |
Log Po/w (iLOGP) : | -10.19 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 3.24 |
Log Po/w (MLOGP) : | 0.91 |
Log Po/w (SILICOS-IT) : | 3.16 |
Consensus Log Po/w : | -0.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.64 |
Solubility : | 0.0848 mg/ml ; 0.000231 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.83 |
Solubility : | 0.0547 mg/ml ; 0.000149 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.47 |
Solubility : | 0.000124 mg/ml ; 0.000000337 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.59 |
Signal Word: | Danger | Class: | 9 |
Precautionary Statements: | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 | UN#: | 3077 |
Hazard Statements: | H302-H315-H318-H335-H410 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84.5% | 1 Preparation of omeprazole sodium form B from omeprazole Example 1 Preparation of omeprazole sodium form B from omeprazole 120 gram of omeprazole, 480 ml of isopropanol and 13.2 gram of NaOH(s) dissolved in 26.7 gram of water, was added to a 3-necked glass vessel. The slurry was stirred for an additional 40 minutes at ambient room temperature. The obtained solution was filtered through a clarifying filter and the filter was washed with 20 ml of isopropanol. The isopropanol wash was combined with the previous isopropanol solution containing the product. The solution was seeded with 6 gram of omeprazole sodium form B in 25 ml of isopropanol. The slurry was stirred for an additional 25 hours and the product was filtered and dried at 40° C. Yield 84.5%. | |
80% | 2 Preparation of omeprazole sodium form B from omeprazole sodium form A Example 2 Preparation of omeprazole sodium form B from omeprazole sodium form A 30 gram of omeprazole sodium form A, prepared according to example 3 below, and 25 ml of ethanol was added to a 3-necked glass vessel. The slurry was seeded with omeprazole sodium form B and then stirred for an additional 24 hours at room temperature. The product was then filtered and dried at 50° C. Yield: 80% |
A449839[ 73590-58-6 ]
6-Methoxy-2-(((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-1H-benzo[d]imidazole
Reason: Free-salt