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CAS No. : | 1082843-70-6 | MDL No. : | MFCD13193367 |
Formula : | C4HBr2ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WNZURIDUDWMEKQ-UHFFFAOYSA-N |
M.W : | 272.33 | Pubchem ID : | 53350358 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.44 |
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) : | -5.98 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 2.79 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 1.36 |
Log Po/w (SILICOS-IT) : | 3.07 |
Consensus Log Po/w : | 2.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.78 |
Solubility : | 0.0453 mg/ml ; 0.000166 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.99 |
Solubility : | 0.28 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.97 |
Solubility : | 0.029 mg/ml ; 0.000106 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
66% | at 100℃; Sealed tube | [0955] Into a 250 mL sealed tube was placed compound90d (50.0 g, 184 mmol) andNH40H (150mL). The resultingmixture was stirred overnight at 100° C. Uponcooling, a solidwas collected by filtration and dried in an oven under reducedpressure to obtain the compound 90e as a grey solid (28.0 g,66percent yield), which was used in next step without furtherpurification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With tert.-butylnitrite; titanium tetrachloride In dichloromethane at 20℃; for 2 h; | [0953] To a solution of3,5-dibromopyrazin-2-amine (234g, 932 mmol) in DCM (700 mL) and titanium (IV) chloride(174 g, 926 mmol), tert-butyl nitrite (572 g, 5.55 mol) wasslowly added. The resulting mixture was stirred for 2 h atroom temperature and treated with water (500 mL). Theresulting mixture was extracted with DCM (3x500 mL). Thecombined organic layers were concentrated under reducedpressure. The resultant residue was purified by flash colunmchromatography on silica gel (EtOAc/petroleum ether (1:50v/v)) to obtain compound 90d as colorless oil (210 g, 83percentyield). Mass Spectrum (LCMS, ESI pos.): Calcd. forC4 HBr2ClN2 : 272.8 (M+H). found 272.6. |
82% | With tert.-butylnitrite; titanium tetrachloride In DCM at 0 - 20℃; | Step 1: Synthesis of Compound (A') as Described in the General Reaction Scheme; 2-chloro-3,5-dibromo-pyrazineTo a well stirred solution of 2-amino-3,5-dibromopyrazine (3.21 g, 12.692 mmol) in DCM (20 1 mL) cooled to 0° C. is added TiCl4 (2.41 g, 12.692 mmol, 1.00 equiv.) in one portion, thus giving a dark red slurry. t-Butylnitrite (2.62 g, 25.385 mmol, 2.00 equiv.) is then added dropwise, causing the solution to turn bright yellow. The ice bath is then removed and the reaction is then allowed to proceed at room temperature. More TiCl4 (1.50 g, 1.2 equiv.) is added and the mixture is stirred further for one hour. At that point an orange solution has formed and LC-MS shows full conversion of the starting material to the desired product which ionises very poorly. Water (100 1 mL) is added to the reaction, forming an emulsion. DCM (50 1 mL) is added, and the DCM layer is separated, and the aqueous layer is further extracted with DCM (3.x.50 mL) until the DCM layer is colorless. The DCM layers are gathered, washed with brine and dried over anhydrous Na2SO4, to yield after solvent removal, compound A' (2.81 g, 82percent) as an orange oil, which is used as such in the following step. |
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