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CAS No. : | 947533-45-1 | MDL No. : | MFCD09835164 |
Formula : | C4H2BrFN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANSMRNCOBLTNBO-UHFFFAOYSA-N |
M.W : | 176.97 | Pubchem ID : | 26344048 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 29.69 |
TPSA : | 25.78 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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 1.33 |
Log Po/w (WLOGP) : | 1.8 |
Log Po/w (MLOGP) : | 0.81 |
Log Po/w (SILICOS-IT) : | 2.16 |
Consensus Log Po/w : | 1.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.33 |
Solubility : | 0.828 mg/ml ; 0.00468 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.47 |
Solubility : | 5.96 mg/ml ; 0.0337 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.78 |
Solubility : | 0.293 mg/ml ; 0.00166 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
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 |
---|---|---|
51% | With trimethylsilyl bromide In propiononitrile at 150℃; for 1 h; | Step A: To 2-chloro-5-fluoropyrimidine (2 mL, 22.18 mmol) were added propionitrile (20 mL) and bromotrimethylsilane (6 mL), and the mixture was heated in a sealed vial at 150° C. for 1 h. The mixture was allowed to cool, and then was concentrated under reduced pressure. The residue was partitioned between EtOAc and saturated aq NaHCO3 and the organic phase was dried over sodium sulfate and concentrated under reduced pressure. The residue was dissolved in hexanes and cooled to -30° C. overnight to give a solid, which was collected by filtration to afford 2-bromo-5-fluoropyrimidine (2.03 g, 51percent). 1H NMR (300 MHz, CDCl3) δ 8.49 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.54 g | at 150℃; for 1.5 h; | 2-Chloro-5-fiuoro-pyrimidine (1.0 mL) was dissolved in DME (10 mL). TMS-Br (1.5 mL) was added and the mixture stirred at 150 °C in a closed vial for 1.5 h. The mixture was allowed to cool, then concentrated in vacuo. The residue was dissolved in CH2CI2 and filtered through a plug of silica. The filtrate was concentrated in vacuo to give a pale yellow liquid (1.54 g). This compound, 2-bromo-5-fiuoropyrimidine (containing some 2-chloro-5-fiuoro-pyrimidine), (0.75 g) was dissolved in triethylamine (7 mL) under an argon atmosphere. TMS-acetylene (0.6 mL) was added followed by bis(triphenylphosphine)palladium(II) dichloride (15 mg) and copper(I) iodide (30 mg). After heating the mixture at 50 °C 5 h, it was concentrated in vacuo. The residue was purified by flash chromatography (SiC^/Petroleum ether:EtOAc 95:5→5:95) and 5- fluoro-2-[2-(trimethylsilyl)ethynyl]pyrimidine was isolated as a colorless oil (300 mg, 38percent purity). |
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