Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 77893-68-6 | MDL No. : | MFCD00043882 |
Formula : | C4H2BrClS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MHRHSJIWGVBMLY-UHFFFAOYSA-N |
M.W : | 197.48 | Pubchem ID : | 2724561 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 37.03 |
TPSA : | 28.24 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) : | -5.04 cm/s |
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 3.47 |
Log Po/w (WLOGP) : | 3.16 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.98 |
Consensus Log Po/w : | 3.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.78 |
Solubility : | 0.0328 mg/ml ; 0.000166 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.75 |
Solubility : | 0.0355 mg/ml ; 0.00018 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.143 mg/ml ; 0.000726 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.97 |
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 |
---|---|---|
100% | With N-Bromosuccinimide; acetic acid In chloroform for 1.5 h; Reflux | Compound 28-1 (0457) To a solution of 3-chlorothiophene (6.52 g, 55 mmol) in CHCl3 (30 mL) and AcOH (30 mL) was added NBS (9.80 g, 55 mmol). The mixture was heated at relux for 1.5 h, then cooled to room temperature. Water (70 mL) was added and the mixture was extracted with CHCl3 (30 mL×2). The combined organic layers were washed with sat. NaHCO3 (40 mL) and brine (30 mL), dried over anhydrous Na2SO4, filtered, concentrated to afford 28-1 as a brown oil (10.02 g, quantitive yield) which used for the next step directly. |
93% | With N-Bromosuccinimide; acetic acid In chloroform at 20℃; for 18 h; Inert atmosphere; Cooling with ice | Under a nitrogen atmosphere, 3-chloro-thiophene 300ml three-necked flask (Sigma - Aldrich) 1.18 g (0.010 mol), chloroform 10ml and acetic acid was added 10ml.Under ice-cooling N- bromosuccinimide (manufactured by Wako Pure Chemical Industries) 1.96 g of (0.011 mol) was added dropwise and stirred for 18 hours at room temperature.Ice-cold sewage added to the reaction solution, followed by extraction with chloroform, the organic phase was washed with brine, dried over anhydrous sodium sulfate, to give a colorless liquid 1.84g of 2-bromo-3-chloro-thiophene (yield: 93percent). |
53% | With bromine In tetrachloromethane at 0 - 60℃; for 18 h; | Example 1080 Neat bromine (0.8 mL, 24 mmol, 0.9 eq) was added dropwise over ~20 min to a stirred solution of Compound 1080A (2.00 g, 0.026 mmol) in carbon tetrachloride (4 mL) at 0 0C. Upon completion of the addition, the reaction mixture was heated at 60 deg:C for 18 h. The reaction mixture was diluted with Et&2O (50 mL), and was washed sequentially with saturated aq sodium bicarbonate (50 mL) and brine (-50 ml_). The organic phase was dried over anhydrous MgSO4, filtered, and concentrated. The desired product 1080B was purified by sgc (100percent hexanes, isocratic) to give Compound 1080B as a clear, colorless liquid (1.78 g, 53percent) |
97% | With N-Bromosuccinimide; perchloric acid In <i>N</i>-methyl-acetamide | A solution of N-bromosuccinimide (221.7 g) in dimethylformamide (550 ml) was added dropwise over 75 min to a stirred solution of 3-chlorothiophene (143.4 g) and perchloric acid (70percent, 5.8 ml) cooled in an ice-water bath at 15° C. The reaction temperature gradually rose to 40° C. over 30 min and then was cooled to 11° C. Cooling was removed and the reaction was stirred for a further 2 h. The reaction was poured into water and exacted with methyltertbutyl ether. The organic extract was sequentially washed with water, aq. sodium hydrogen sulphite solution and water, dried (Na2SO4) and evaporated to dryness. The residual oil (246 g) was distilled under vacuum in an oil bath at 80-90° C. to give 2-bromo3-chloro-thiophene as an oil (202 g (97percent); b pt 42° C. (1 mm Hg). |
[ 123418-69-9 ]
5-Bromo-4-chlorothiophene-2-carboxylic acid
Similarity: 0.59
[ 123418-69-9 ]
5-Bromo-4-chlorothiophene-2-carboxylic acid
Similarity: 0.59