Structure of Potassium hydrogen carbonate
CAS No.: 298-14-6
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 298-14-6 |
Formula : | CHKO3 |
M.W : | 100.12 |
SMILES Code : | OC([O-])=O.[K+] |
MDL No. : | MFCD00011402 |
InChI Key : | TYJJADVDDVDEDZ-UHFFFAOYSA-M |
Pubchem ID : | 516893 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 5 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 8.71 |
TPSA ? Topological Polar Surface Area: Calculated from |
60.36 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.0 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.13 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-1.11 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.6 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
-0.44 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.66 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.38 |
Solubility | 41.8 mg/ml ; 0.418 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.68 |
Solubility | 20.7 mg/ml ; 0.207 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
1.49 |
Solubility | 3090.0 mg/ml ; 30.8 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-7.0 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.56 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.25 |
* 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 |
---|---|---|
94% | With hydrogenchloride; potassium carbonate; In nitrogen; water; dimethyl sulfoxide; ethyl acetate; | EXAMPLE 5 Preparation of 4,6-bis(4-nitro-3-hydroxy-2,5,6-trifluorophenoxy)pyrimidine STR12 11.2 g of <strong>[1193-24-4]4,6-dihydroxypyrimidine</strong> (0.1 mol) and 42.6 g of pentafluoronitrobenzene (0.2 mol) are dissolved in 400 ml of dimethyl sulfoxide in a 2 l three-neck flask fitted with nitrogen inlet and stirrer. 60 g of potassium carbonate (0.43 mol) are added in portions to the solution. The mixture is then stirred at room temperature for 24 hours and then heated in a temperature-controllable oil bath at 60 C. for 4 hours and, after the addition of 30 g of potassium hydrogen-carbonate (0.3 mol), for a further 6 hours. The reaction solution is then allowed to cool to room temperature, and the residue is filtered off via a Buchner funnel. After 500 ml of water and 300 ml of ethyl acetate has been added, concentrated hydrochloric acid is added drop wise until the solution is acidic. The organic phase is then washed three times with water, dried over sodium sulfate and evaporated to half in a rotary evaporator. After 2 days, the precipitated orange-brown crystals are filtered off, washed with petrol ether and dried for 48 hours under nitrogen at 40 C./10 mbar in a vacuum drying cabinet (yield: 94%). Characterization: Mass spectrum: molecular peak at 494 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; water;Product distribution / selectivity; | Example 5: Preparation of <strong>[4773-96-0]mangiferin</strong> monopotassiumMangiferin 42.2(0. lmol) is suspended in the mixture of water 1000ml and methanol 1000ml in reactor ,mixing round adequately. Potassium bicarbonate 10.0g(0. lmol) is dissolved in water , the concentration is 0.1 %( w/v) . The solution of potassium bicarbonate is added slowly into the <strong>[4773-96-0]mangiferin</strong> suspended solution while mixing round until the solution is clear , then the reaction solution is filtrated, appropriate quantity ethanol-dichloroform (7: 1 v/v) is added into the reaction solution, mixing round adequately . A lot of deposition is come into being , the reaction solution is filtrated to get the depositon, the solid substance is heated up no excess 60 C to dry .The yellow substance is <strong>[4773-96-0]mangiferin</strong> monopotassium . Its weight is 31.7g, the productivity is 75%. The purity of <strong>[4773-96-0]mangiferin</strong> monopotassium is 98.7% detected by HPLC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
72% | at 210℃; for 3h;Sealed tube; | Resorcinol (1.1g, 10 mmol) and anhydrous potassium bicarbonate (2.5g, 25 mmol) was mixed in a closed pyrex tube and heated at 210 C for 3 hours. Then mixture was cooled to room temperature and treated with water (50 ml). The resulting dark brown solution was transferred in to a 250 ml erlenmeyer flask and treated with conc. HCl dropwise slowly while occasional cooling and stirring. Conc. HCl addition was stopped upon disappearance of bubbling from the solution. This solution was allowed to settle overnight and yellow colored solid product formed in the bottom of the flask was collected by vacuum filtration. Crude product was recrystallized with 1000 ml of boiling water and 0.79 g (72percent) of the crystalline yellow product 7 was obtained. |