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[ CAS No. 526-78-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 526-78-3
Chemical Structure| 526-78-3
Chemical Structure| 526-78-3
Structure of 526-78-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 526-78-3 ]

CAS No. :526-78-3 MDL No. :MFCD00004209
Formula : C4H4Br2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FJWGRXKOBIVTFA-UHFFFAOYSA-N
M.W : 275.88 Pubchem ID :95324
Synonyms :

Calculated chemistry of [ 526-78-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.63
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.87 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -2.16
Solubility : 1.93 mg/ml ; 0.00699 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.43
Solubility : 103.0 mg/ml ; 0.373 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 526-78-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 526-78-3 ]

* 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 [ 526-78-3 ]

[ 526-78-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-17-8 ]
  • 2,3-dibromosuccinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With hydrogen bromide; bromine In water at 70 - 80℃; for 1h;
93% With hydrogenchloride In water at 20 - 45℃; 4 30 grams of fumaric acid and 44.3 grams of sodium bromide were mixed and stirred in 200 milliliters of distilled water, and 100 milliliters of aqueous solutions of 13.0 grams of sodium bromate were slowly added dropwise. To obtain a mixed solution, slowly add 60 ml of 10 mol/L hydrochloric acid aqueous solution dropwise to the mixed solution, control the temperature to be lower than 45 ° C, and after the dropwise addition, stir the reaction at room temperature until the brown color of the solution disappears; then, add 0.5 g of sodium sulfite, The white solid was obtained by filtration, and the filtrate was concentrated to 150 milliliters and filtered to obtain the second batch of white solids; the two batches of solids were combined and dried to obtain 66.3 grams of o-dibromo compounds;The calculated yield of the above-mentioned synthetic ortho-dibromo compound is 93%
With hydrogen bromide; bromine at 60 - 90℃; 1.1 1) Addition of brominated to dibromosuccinic adduct 60g of fumaric acid, 70g of water, 12g of concentrated hydrobromic acid (weight 5.5%) were added to the reaction flask and heated to 60-70°C drip bromine 80g, maintain a certain pressure in the reaction flask, after the completion of the dropping temperature to 70 ~ 90 °C, heat 5 ~ 10 hours, cooling,Crystallize and filter to obtain compound I (i.e. dibromosuccinic adduct).
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