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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 959236-97-6 | MDL No. : | MFCD09878932 |
Formula : | C5H5BrN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TZSQAGYDWPPKPE-UHFFFAOYSA-N |
M.W : | 205.08 | Pubchem ID : | 45787531 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.45 |
TPSA : | 51.08 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) : | -6.08 cm/s |
Log Po/w (iLOGP) : | 1.98 |
Log Po/w (XLOGP3) : | 2.07 |
Log Po/w (WLOGP) : | 1.96 |
Log Po/w (MLOGP) : | 0.99 |
Log Po/w (SILICOS-IT) : | 2.16 |
Consensus Log Po/w : | 1.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.84 |
Solubility : | 0.294 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.77 |
Solubility : | 0.347 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.01 |
Solubility : | 0.201 mg/ml ; 0.000982 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 | UN#: | 1759 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
96% | With trimethylsilyl bromide In acetonitrile at 40℃; for 30 h; | Bromo trimethylsilane (23 mL, 174.31 mmol) was addedto a solution of 4-chloro-2-methylsulfanylpyrimidine (2.9 g 25 mmol) inacetonitrile (240 mL).The mixture was stirred for 30 h at 40°C. The reactionwas monitored by TLC. After cooling to room temperature, NaHCO3saturated solution (250 mL) was added and the product was extracted with AcOEt.The organic layer was dried over Na2SO4, filtered, andevaporated under reduced pressure. The crude residue was purified bychromatography on silica gel using dichloromethane-ethyl acetate (9:1).Evaporation of the eluent in vacuum gave the desired compound in 96percent yield(4.66 g) as colorless oil. Litt 1H NMR (CDCl3): δ 2.56(s, 3H, SCH3), 7.16 (d,1H, J = 5.2 Hz, H-5pyrimidine),8.26 (d, 1H, J = 5.2 Hz, H-6pyrimidine).13CNMR (CDCl3): δ 2.56 (s, 3H, SCH3),7.16 (d, 1H, J = 5.2 Hz, H-5pyrimidine),8.26 (d, 1H, J = 5.2 Hz, H-6pyrimidine).HPLC:Rt = 3.11min. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With phosphorus(V) oxybromide In acetonitrile at 80℃; for 5 h; | To a stirred solution of 2-(methylthio)pyrimidin-4(3H)-one (5 g, 35.21 mmol, leq) in ACN (lOOmL) was added POBr3 (12.1 g, 42.3 mmol, 1.2 eq) at RT, then the reaction mixture was heated to 80°C for 5h. Monitored by TLC, the reaction mixture was cooled to RT and quenched in ice cold water then extracted with EtOAc (2X100mL). The combined organic layer was dried over Na2SC>4 and concentrated to crude compound. The crude compound was purified by column chromatography (silica gel, 100-200 mesh) using 0-10percent EtOAc in pet ether as eluent to afford 4- bromo-2-(methylthio)pyrimidine (6g, 83percent) as off-white solid. LCMS: [M+H]+ 204.9. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | at 0 - 20℃; for 3 h; | To stirred 30percent H202 (6g, 29.4 mmol, 1 eq) was added ammonium molybdate tetrahydrate (1.09g, 0.88mmol, 0.03eq) at 0°C portion wise then stirred for 20min., and then a solution of 4-bromo-2-(methylthio)pyrimidine (6g, 29.41mmol, leq) slowly added at 0°C then allowed to RT for 3h. Monitored by TLC, the reaction mixture was concentrated to crude residue, which was diluted with cold water then extracted with DCM (3X100mL). The combined organic layer was washed with 5percent H2SC>4 solution and water then dried over Na2SC>4 and concentrated to crude compound. The crude compound was purified by column chromatography (silica gel, 100-200 mesh) using 0-40percent EtOAc in pet ether as eluent to afford 4-bromo-2- (methylsulfonyl)pyrimidine (6g, 86percent) as off-white solid. LCMS: [M+H]+ 238.84. |
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