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CAS No. : | 6153-44-2 | MDL No. : | MFCD00127824 |
Formula : | C6H6N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UUTDWTOZAWFKFW-UHFFFAOYSA-N |
M.W : | 170.12 | Pubchem ID : | 80257 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 38.96 |
TPSA : | 92.02 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 0.92 |
Log Po/w (XLOGP3) : | 0.63 |
Log Po/w (WLOGP) : | -1.15 |
Log Po/w (MLOGP) : | -0.66 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 0.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.53 |
Solubility : | 5.02 mg/ml ; 0.0295 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.14 |
Solubility : | 1.24 mg/ml ; 0.00729 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.54 |
Solubility : | 4.93 mg/ml ; 0.029 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
92.9% | at 0 - 5℃; for 6 h; Reflux | In a 500 mL three-necked flask,Add orotic acid(15.6 g, 0.10 mol),Then 300 mL of anhydrous methanol was added,Stirring down to 0 ,Maintain the temperature 0 ~ 5 drop add thionyl chloride(10.9 mL, 0.15 mol),And the temperature was raised to reflux for 6 hours.Slightly cold,Vacuum drying solvent,Add 50 mL of anhydrous methanol to lift off.150 mL of methyl t-butyl ether was added,Stirred at room temperature for 1 hour,Filter,Methyl tert-butyl ether wash.dry,To obtain 15.8 g of compound 1,Yield 92.9percent. |
91 g | for 30 h; Reflux | At room temperature, 78 g (0.5 mol) of orotic acid B0 (containing crystal water) and 5 ml of 98percent sulfuric acid were added to 200 ml of methanol and200 ml of dimethyl carbonate solution, refluxed for 30 h, tested with TLC until the reaction was complete, the resulting solid was concentrated, washed with heat Water washed, filtered by water, and then 300ml methanol recrystallization, hot air drying, get white solid, measured melting point: mp: 246 ° C to give 83 g (0.49 mol) of the whey acid ester (B1) in a molar yield of 98percent. |
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