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[ CAS No. 54335-33-0 ] {[proInfo.proName]}

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Chemical Structure| 54335-33-0
Chemical Structure| 54335-33-0
Structure of 54335-33-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54335-33-0 ]

CAS No. :54335-33-0 MDL No. :MFCD09954350
Formula : C8H6Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBKBVWPHNYFFCV-UHFFFAOYSA-N
M.W : 293.94 Pubchem ID :22572357
Synonyms :

Calculated chemistry of [ 54335-33-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.12
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.38
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 3.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0211 mg/ml ; 0.0000719 mol/l
Class : Moderately soluble
Log S (Ali) : -3.8
Solubility : 0.0468 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0199 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 54335-33-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54335-33-0 ]

* 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.

  • Downstream synthetic route of [ 54335-33-0 ]

[ 54335-33-0 ] Synthesis Path-Downstream   1~5

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YieldReaction ConditionsOperation in experiment
100% With thionyl chloride; at 0℃; for 3.0h;Reflux; At 0 °C, thionyl chloride (3.57 g, 30 mmol) was added dropwise into a solution of 2,4-dibromobenzoicacid (5.60 g, 20 mmol) in methanol (100 mL) slowly. The ice-salt bath used was removed after that dropping and then the reaction mixture was heated to reflux for 3 hours. TLC and LCMS indicated that starting materials reacted completely. The solvent and excess thionyl chloride were removed by rotary evaporation to give a crude product. Then the crude product was dissolved in dichloromethane (100 mL), washed successively with saturated sodium bicarbonate solution (100 mLx2) and saturated brine (100 mL), dried with anhydrous sodium sulfate and filtered. A yellow solid product (5.92 g, 100percent yield) was obtained by rotary evaporation. The molecular ion peak shown by liquid chromatography-mass spectrometry was: MS (ESI): m/z 292.8/294.7/269.9 [M+H]+.
96% With sulfuric acid; at 0℃;Reflux; General procedure: The corresponding acid (5 mmol) was dissolved in CH3OH (20 mL), and then H2SO4 (8 equiv) was added at 0 °C, the reaction mixture was then refluxed for 24?48 h. After cooling, the solvent was evaporated. To the resulting mixture was slowly added a solution of 10percent Na2CO3 (200 mL), and then the aqueous solution was extracted with ethyl acetate. The organic layers were combined, dried over anhydrous Na2SO4, filtered and concentrated in vacuo. The crude product was purified by column chromatography to obtain compound 3 or compound 4a and 4b.
213.6 g With sulfuric acid;Reflux; Step 1: To a 2 L round-bottom flask, 2,4-dibromobenzoicacid (250 g, 0.90 mol) in MeOH (2 L) and concentrated H2SO4 (18.4 g, 0.19 mol) were added. The mixture was refluxed overnight before cooled to room temperature. The resulting precipitate was then filtered, washed with cold methanol and dried under vacuum. It yielded 213.6 g methyl 2,4-dibromobenzoate as a yellow solid. To a 2 L round-bottom flask was added 2,4-dibromobenzoate (200.7 g, 0.69 mol) in 1 L dry DMF. CuCN (123.8 g, 1.38 mol) and NaI (22.8 g, 0.15 mol) were introduced next. The mixture was stirred overnight at 160 °C under nitrogen atmosphere. After the reaction was complete, it was extracted with ethyl acetate (500 mL × 3),washed with water (500 mL) and purified over silica gel (PE/EtOAc = 5/1) to give 93.5 g methyl 2,4-dicyanobenzoate as a brown solid (yield: 72.8 percent).
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