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CAS No. : | 54237-53-5 | MDL No. : | MFCD10697806 |
Formula : | C4H4BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SBBQFRYIMUUNFT-UHFFFAOYSA-N |
M.W : | 174.00 | Pubchem ID : | 12693182 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.14 |
TPSA : | 51.8 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) : | -6.71 cm/s |
Log Po/w (iLOGP) : | 1.08 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 0.83 |
Log Po/w (MLOGP) : | -0.26 |
Log Po/w (SILICOS-IT) : | 1.02 |
Consensus Log Po/w : | 0.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 1.54 mg/ml ; 0.00884 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.43 mg/ml ; 0.0255 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.14 |
Solubility : | 1.25 mg/ml ; 0.00721 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 tetrafluoroboric acid; sodium nitrite at 0 - 20℃; for 2h; | 10.2 Step 2. Synthesis of 2-bromo-6-fluoropyrazine To a solution of 6-bromopyrazin-2-amine (50 g, 287.36 mmol, 1 eq) in HBF4 (500 mL) was added NaN02 (39.65 g, 574.72 mmol, 2 eq) in portions at 0 °C. The mixture was stirred at 20 °C for 2 hr. TLC indicated reactant 2 was consumed completely and one new spot formed. The mixture was quenched with water (500 mL) and extracted with pentane (200 mL x 5). The organic layer was dried over Na2S04, filtered and concentrated via distillation to remove pentane. The product was further purified by column chromatography (Si02, n-pentane/ ethyl acetate = 1 :0). Compound 2-bromo-6-fluoro-pyrazine (55.5 g, 282.24 mmol, 98.22% yield, 90% purity) was obtained as brown oil. 1H MR (400MHz, CDC13) 8.65 (d, J=4.0 Hz, 1H), 8.40 (d, J=8.0 Hz, 1H) |
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