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CAS No. : | 89167-24-8 | MDL No. : | MFCD09971401 |
Formula : | C5H3BrN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VEPBELSFCORKNT-UHFFFAOYSA-N |
M.W : | 199.01 | Pubchem ID : | 15866980 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.48 |
TPSA : | 43.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.95 cm/s |
Log Po/w (iLOGP) : | 1.35 |
Log Po/w (XLOGP3) : | 0.79 |
Log Po/w (WLOGP) : | 0.89 |
Log Po/w (MLOGP) : | 0.97 |
Log Po/w (SILICOS-IT) : | 0.78 |
Consensus Log Po/w : | 0.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 1.15 mg/ml ; 0.00579 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.28 |
Solubility : | 10.5 mg/ml ; 0.053 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.2 |
Solubility : | 1.26 mg/ml ; 0.00635 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
78% | Stage #1: at 20 - 80℃; for 7 h; Stage #2: With sodium hydrogencarbonate In dichloromethane; water |
Preparation 36-Bromo-[1 ,2,4]triazolo[1 ,5-a]pyrimidine[00120] A solution of 3-amino-1 H-triazole (6 mmol, 0.5 g) in 5 mL of anhydrous acetic acid is added dropwise to a suspension of bromomalonaldehyde (6 mmol, 0.9 g) in 5 mL anhydrous acetic acid at room temperature. The resulting mixture is heated to 80 0C for 7 h, then acetic acid is evaporated at reduced pressure and DCM is added to the residue. The organic phase is washed with saturated solution of NaHCO3, brine, dried over sodium sulfate and evaporated to dryness to give 918 mg (78percent) of sufficiently pure title compound. |
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