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[ CAS No. 15969-09-2 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 15969-09-2
Chemical Structure| 15969-09-2
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Product Details of [ 15969-09-2 ]

CAS No. :15969-09-2 MDL No. :MFCD00024232
Formula : C6H3Br2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :INIXUZNHFXUIMA-UHFFFAOYSA-N
M.W : 296.90 Pubchem ID :101469
Synonyms :

Calculated chemistry of [ 15969-09-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.69
TPSA : 66.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.58
Solubility : 0.0078 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble
Log S (Ali) : -5.21
Solubility : 0.00182 mg/ml ; 0.00000612 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.376 mg/ml ; 0.00127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 15969-09-2 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15969-09-2 ]

* 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 [ 15969-09-2 ]

[ 15969-09-2 ] Synthesis Path-Downstream   1~85

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  • 2,4-dibromo-hexa-2,4-dienedioic acid [ No CAS ]
  • 5
  • [ 15969-09-2 ]
  • [ 10539-14-7 ]
YieldReaction ConditionsOperation in experiment
50% With hydrogenchloride; tin; In water; at 20 - 80℃; General procedure: Concentrated aqueous HCl, 20 mL, was added to a mixture of 10 mmol of compound 6-9 or 14 and 5.95 g (50 mmol) of granulartin. The mixture was kept for 1 h at 20C, heated on a water bath at 70-80C for 5 h with intermittent stirring, and left overnight. The precipitate was filtered off and washed with a small amount of cold water, andthe filtrate was treated with s saturated aqueous solutionof NaHCO3 to pH 6-7 and extracted with diethylether. The combined extracts were dried over Na2SO4 and evaporated, and the residue was recrystallized from aqueous ethanol with addition of charcoal.
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  • 2,6-dibromo-3-hydroxy-4-nitro-benzoic acid [ No CAS ]
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  • 3-amino-2,4-dibromo-6-nitro-phenol [ No CAS ]
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  • [ 500588-95-4 ]
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  • 5-bromo-2-hydroxy-3-nitro-benzenesulfonic acid [ No CAS ]
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  • [ 88-28-8 ]
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  • [ 108-24-7 ]
  • 2-acetoxy-1,5-dibromo-3-diacetylamino-benzene [ No CAS ]
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  • [ 13073-25-1 ]
  • [ 64-19-7 ]
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  • [ 98-09-9 ]
  • benzenesulfonic acid-(2,4-dibromo-6-nitro-phenyl ester) [ No CAS ]
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  • [ 98-59-9 ]
  • toluene-4-sulfonic acid-(2,4-dibromo-6-nitro-phenyl ester) [ No CAS ]
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  • [ 98-58-8 ]
  • 4-bromo-benzenesulfonic acid-(2,4-dibromo-6-nitro-phenyl ester) [ No CAS ]
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  • [ 121-51-7 ]
  • 3-nitro-benzenesulfonic acid-(2,4-dibromo-6-nitro-phenyl ester) [ No CAS ]
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  • [ 7693-52-9 ]
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YieldReaction ConditionsOperation in experiment
General procedure: To a solution of phenol (470.6 mg, 5 mmol) in MeCN (10 mL) was added con. H2SO4 (285 muL, 1.05 equiv.) at room temperature, the mixture was stirred for 5 min. Then, NBS (934.4 mg, 1.05 equiv.) was added to the mixture. The reaction was monitored using TLC analysis. The mixture was evaporated to dryness. H2O (15 mL) was added to the residue and extracted with CH2Cl2 (3 x 15 mL). The combined organic layers were washed with water and brine, dried over Na2SO4, and concentrated under reduced pressure to afford the crude product. The major product was isolated using silica gel chromatography to obtain the product as light yellow liquid; yield: 79% (0.69 g).
  • 25
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YieldReaction ConditionsOperation in experiment
91% With ammonium peroxodisulfate; sodium bromide; In water; at 20℃; for 6h;Irradiation; General procedure: 1 mmol of phenol was added to a photocatalytic reactor,5.0 mmol sodium bromide, 0.2 mmol amine persulfate, 3 mL water, at room temperature,The reaction was performed in a photocatalytic reactor at 5W for 6 hours.After the reaction was completed, it was extracted with a small amount of ethyl acetate, and the organic phase was recrystallized.A white solid was obtained with a yield of 83%.
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  • [ 506-68-3 ]
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  • bromine water [ No CAS ]
  • alkali [ No CAS ]
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  • concentrated alcohol [ No CAS ]
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  • [ 64-17-5 ]
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  • hypobromous acid [ No CAS ]
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  • [ 64-19-7 ]
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  • sodium nitrite [ No CAS ]
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  • [ 64-19-7 ]
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  • NaNO2 [ No CAS ]
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  • [ 15969-09-2 ]
Reference: [1],
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  • [ 13073-25-1 ]
YieldReaction ConditionsOperation in experiment
A method of treating warm blooded animals to eradicate trematodes and nematodes; which method comprises administering to warm blooded animal in need of such treatment an effective amount of a compound selected from the group consisting of 2,4-dibromo-6-nitrophenol 2,4-dichloro-6-nitrophenol 2-chloro-4-fluoro-6-nitrophenol 2-bromo-4-fluoro-6-nitrophenol 2-iodo-4-fluoro-6-nitrophenol 2-bromo-4-chloro-6-nitrophenol
  • 42
  • 2-nitro-4-diazonio-phenol betaine [ No CAS ]
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  • 44
  • 4.6-dibromo-phenol-sulfonic acid-(2) [ No CAS ]
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  • 45
  • [ 615-58-7 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
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  • 46
  • 6-bromo-2-nitro-4-diazonio-phenol betaine [ No CAS ]
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  • 47
  • [ 88-75-5 ]
  • dichloropentamethylenetetramine [ No CAS ]
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  • 48
  • potassium salt of/the/ 2-nitro-phenol-sulfonic acid-(4) [ No CAS ]
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  • 49
  • [ 29906-33-0 ]
  • [ 7732-18-5 ]
  • [ 7758-99-8 ]
  • sodium bromide [ No CAS ]
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  • 50
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  • sodium nitrite [ No CAS ]
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  • 51
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  • 53
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  • [ 108-24-7 ]
  • [ 64-19-7 ]
  • zinc-powder [ No CAS ]
  • 2-acetoxy-1,5-dibromo-3-diacetylamino-benzene [ No CAS ]
  • 54
  • [ 616-85-3 ]
  • [ 7732-18-5 ]
  • [ 7726-95-6 ]
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  • 55
  • [ 3147-55-5 ]
  • [ 64-19-7 ]
  • sodium nitrite [ No CAS ]
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  • [ 500588-95-4 ]
  • alkaline solution [ No CAS ]
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  • [ 67329-16-2 ]
  • excessive bromine [ No CAS ]
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  • [ 802017-89-6 ]
  • 61
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  • alkaline potassium ferricyanide [ No CAS ]
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  • 2,6-dibromo-3-hydroxy-4-nitro-benzoic acid [ No CAS ]
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  • [ 15969-09-2 ]
  • 4-bromo-benzenesulfonic acid-(2-amino-4,6-dibromo-phenyl ester) [ No CAS ]
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  • [ 10169-50-3 ]
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  • 3,4,5,6-tetrabromo-2-methoxyaniline [ No CAS ]
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  • [ 1416770-63-2 ]
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  • C30H25Br2N3O4 [ No CAS ]
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  • [ 1416770-62-1 ]
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  • C28H21Br2N3O4 [ No CAS ]
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