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CAS No. : | 392662-65-6 | MDL No. : | MFCD10000958 |
Formula : | C6H2Br2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DFMPVYZMICAYCS-UHFFFAOYSA-N |
M.W : | 298.02 | Pubchem ID : | 10613979 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 8 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.1 |
TPSA : | 56.48 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.21 cm/s |
Log Po/w (iLOGP) : | 2.69 |
Log Po/w (XLOGP3) : | 4.09 |
Log Po/w (WLOGP) : | 4.49 |
Log Po/w (MLOGP) : | 3.81 |
Log Po/w (SILICOS-IT) : | 5.72 |
Consensus Log Po/w : | 4.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.86 |
Solubility : | 0.00415 mg/ml ; 0.0000139 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.98 |
Solubility : | 0.00311 mg/ml ; 0.0000104 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.31 |
Solubility : | 0.0147 mg/ml ; 0.0000494 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.91 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H312-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 |
---|---|---|
90% | With acetic acid; zinc In toluene | The reactor was charged with C-1 (9 · 12g, 20 mmol), acetic acid 500 ml, toluene 200 ml, Zn powder (2.62 g,(5.36g, 90percent) was obtained by filtration, and the solution was concentrated and filtered to give the compound C-28-1 (5.36g, 90percent). After the reaction was carried out, The * Synthesis of Intermediate C-28-2 |
80% | With zinc In acetic acid at 125℃; for 2.5 h; Inert atmosphere | In an inert atmosphere, the zinc powder (3.5g; 53.5 mmoles) is added in portions to the suspension of 2,3,5,6-tetrabromothieno[3,2-b]thiophene (14.6g; 32.2 mmoles) in 1 I of acetic acid. It is brought to 125°C. After 2 hours another portion of zinc is added (2.2g; 33.6 mmoles) and after 30 minutes another portion (0.8g; 12.2 mmoles). It is brought to 70°C and the zinc is removed by filtration. At 20°C, water is added to the filtrate and extracted with ethyl acetate. After washing the organic phase, first with a saturated aqueous solution of sodium bicarbonate and then to neutrality with water, it is dried over sodium sulfate. 7.6 g of 3,6-dibromothieno[3,2-b]thiophene of formula (V) are obtained with a 80percent yield: |
76.6% | at 110℃; for 1 h; Large scale | Accurately weigh the glacial acetic acid (300. OKg) into a dry 500 L autoclave through a high-level tank.A solid 5 (64.0 OKg, 140.4 mol, L Oeq.) Was added to the kettle,Zinc dust (27. 0 Kg, 415.4 mol, 3. Oeq) was added.Heating to 110 ° C for 1 hour.The reaction was followed by HPLC,When the raw material disappears,The reaction was stopped.After the reaction was complete, the temperature was lowered to 40-50 ° C,The solvent acetic acid was distilled off under reduced pressure,To the basic no liquid,Cooled to room temperature,Ethyl acetate (300. OKg) was added,Stir for 30 minutes.Filtration, washing the solids with ethyl acetate (20. 0 KgX2)The filtrates were combined,Into the reactor,Water (300. OKg) was added to the reaction kettle,Stirred for 20 minutes,Allow to stand for 20 minutes(If it is difficult to liquid, you can filter liquid after the separation).The aqueous phase was separated,The organic phase was left in the reactor,The organic phase (300. OKgX) was washed with 6.6percent sodium hydroxide in water,So that the aqueous phase pH> 7, and then to the reactor into the water (200. OKg) washed once,The organic phase was dried over sodium sulfate (30. OKg) for 2 hours.The organic phase was concentrated,Dry out to dryness,Solvent free product 10 (31.4 kg, 76.6percent). |
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