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CAS No. : | 5744-70-7 | MDL No. : | MFCD08448181 |
Formula : | C5H7BrN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MGDIZQXZNAILTO-UHFFFAOYSA-N |
M.W : | 175.03 | Pubchem ID : | 21724031 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.16 |
TPSA : | 17.82 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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.66 |
Log Po/w (WLOGP) : | 1.49 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 1.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.43 |
Solubility : | 0.645 mg/ml ; 0.00369 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.65 |
Solubility : | 3.94 mg/ml ; 0.0225 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.03 |
Solubility : | 1.62 mg/ml ; 0.00927 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
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: |
* 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 |
---|---|---|
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine; In 1,4-dioxane; at 120.0℃; for 17.0h;Inert atmosphere; | The title compound was obtained in analogy to example 48, intermediate a, from 5-bromo-1,3- dimethyl- 1 H-pyrazole (CAS RN 5744-70-7) and tert-butyl 4-oxo- 1 -phenyl- 1,3,8-triazaspiro[4.5]decane-8-carboxylate (example 35, intermediate c) and stirring at 120C over 17 hours. Colorless gum. MS (ESI): mlz = 426.25 [M+H]; To a suspension of tert-butyl 4-oxo- 1 -phenyl- 1,3, 8-triazaspiro [4.51 decane- 8-carboxylate (100 mg, 302 imol, example 35, intermediate c) and 1-ethyl-3-iodo-1H-pyrazole (67 mg, 302 imol, CAS RN 120278 1-34-7) in dioxane (2 mL) were added K2C03 (125 mg, 905 imol), DMEDA(6.11 iL, 48.3 imol, CAS RN 110-70-3) and Cul (4.6 mg, 24.1 imol) and the mixture was purged with argon. The suspension was heated to 100C and stuffed at this temperature over 14 hours. The reaction mixture was filtered over a microfilter, the filtrate was washed with a small volume of EtOAc and MeOH, treated with silica gel and evaporated. The compound was purified by silica gel chromatography on a 4 g column using an MPLC (ISCO) system elutingwith a gradient of n-heptane : EtOAc (100: 0 to 50: 50) to give the title compound as a colorless solid (0.107 g; 83.3%). |
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