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CAS No. : | 262444-15-5 | MDL No. : | MFCD09909724 |
Formula : | C4H4BrNOS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RDCLVZNNBVGGFW-UHFFFAOYSA-N |
M.W : | 194.05 | Pubchem ID : | 22736341 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 35.94 |
TPSA : | 61.36 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) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 1.61 |
Log Po/w (XLOGP3) : | 1.13 |
Log Po/w (WLOGP) : | 1.25 |
Log Po/w (MLOGP) : | -0.01 |
Log Po/w (SILICOS-IT) : | 2.69 |
Consensus Log Po/w : | 1.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.15 |
Solubility : | 1.37 mg/ml ; 0.00705 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.01 |
Solubility : | 1.89 mg/ml ; 0.00972 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 2.04 mg/ml ; 0.0105 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-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 |
---|---|---|
9.3 g | With palladium 10% on activated carbon; hydrogen; sodium carbonate In methanol at 20℃; for 48 h; | To a solution of(2,4-dibromothiazol-5-yl)methanol (15.0 g, 54.9 mmol) in methanol (400 mL)was added 10percent Pd/C (1.12 g) followed by Na2CO3 (13.0 g) at RT. The reaction mixture was hydrogenated at 60 psi for 2 days at room temperature. The reaction mixture was filtered, washed with ethyl acetate and concentrated. Purification of the evaporation residue by column chromatography (30percent EtOAc in petroleum ether) afforded 9.3 g of(4-bromothiazol-5 -yl)methanol as yellow liquid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
708 mg | With Dess-Martin periodane In dichloromethane at 20℃; for 18 h; Inert atmosphere | To a pale yellow solution of (4-bromothiazol-5-yl)methanol (870mg) in DCM (25ml_) was added DMP (2.16g) at RT. The resulting yellow suspension was stirred at RT under argon for 18h. EA and aq. sat. NaHC03 were added to the reaction mixture and stirred for 5min. Water was added and the mixture was extracted with DCM three times. The combined org. layers were dried over MgS04, filtrated off and evaporated in vacuo. CC (Biotage, SNAP 50g cartridge, solvent A: Hept; solvent B: EA; gradient in percentB: 10 for 5CV, 10 to 30 over 2CV, 30 for 3CV) afforded 708mg of yellow solid. 1H-NMR (CDCI3): 10.0 (s, 1 H); 9.04 (s, 1 H). |
708 mg | With Dess-Martin periodane In dichloromethane at 20℃; for 18 h; Inert atmosphere | To a pale yellow solution of (4-bromothiazol-5-yl)methanol (870 mg) in DCM (25 mL) was added DMP (2.16 g) at RT. The resulting yellow suspension was stirred at RT under argon for 18 h. EA and aq. sat. NaHCO3 were added to the reaction mixture and stirred for 5 min. Water was added and the mixture was extracted with DCM three times. The combined org. layers were dried over MgSO4, filtrated off and evaporated in vacuo. CC (Biotage, SNAP 50 g cartridge, solvent A: Hept; solvent B: EA; gradient in percent B: 10 for 5CV, 10 to 30 over 2CV, 30 for 3CV) afforded 708 mg of yellow solid. 1H-NMR (CDCl3): 10.0 (s, 1H); 9.04 (s, 1H) |
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