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CAS No. : | 84547-84-2 | MDL No. : | MFCD00463982 |
Formula : | C5H5BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YXIJCAVZGBGUKM-UHFFFAOYSA-N |
M.W : | 205.01 g/mol | Pubchem ID : | 673686 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.15 |
TPSA : | 55.12 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 1.18 |
Log Po/w (XLOGP3) : | 0.78 |
Log Po/w (WLOGP) : | 0.88 |
Log Po/w (MLOGP) : | 0.43 |
Log Po/w (SILICOS-IT) : | 0.45 |
Consensus Log Po/w : | 0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.91 |
Solubility : | 2.54 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.52 |
Solubility : | 6.22 mg/ml ; 0.0303 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.03 |
Solubility : | 19.2 mg/ml ; 0.0935 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
77.3 g | With n-butyllithium; diisopropylamine In tetrahydrofuran; acetone at -78 - 0℃; for 1 h; Inert atmosphere | tHF (anhydrous) 600 ml was added to a 2 L reaction flask.Diisopropylamine 65.4g,Argon replacement protection,Dry ice acetone was cooled to -78 °C. Add 2.5M n-butyl lithium 258ml,The temperature is raised at 0 ° C for 0.5 h, and the temperature is lowered to -78 ° C.80.0 g of 1-methyl-4-bromopyrazole was added dropwise, and the reaction was maintained at -78 ° C for 1 h.Pass dry carbon dioxide gas until the reaction is complete.TLC showed the reaction was complete, and 1N HCl was added dropwise to adjust pH = 2-3.A large amount of white solid precipitated. After cooling at 0 ° C for 3 h, filter.Drying at 40 ° C for 16 h gave a white solid compound 22 (77.3 g). |
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