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[ CAS No. 71568-87-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71568-87-1
Chemical Structure| 71568-87-1
Chemical Structure| 71568-87-1
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Quality Control of [ 71568-87-1 ]

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Product Citations

Product Details of [ 71568-87-1 ]

CAS No. :71568-87-1 MDL No. :MFCD21340340
Formula : C9H9BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :FAJWLJIACRMYSO-UHFFFAOYSA-N
M.W : 261.07 Pubchem ID :14221463
Synonyms :

Calculated chemistry of [ 71568-87-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.09
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.77
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.338 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.344 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.343 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.9

Safety of [ 71568-87-1 ]

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:

Application In Synthesis of [ 71568-87-1 ]

* 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 [ 71568-87-1 ]

[ 71568-87-1 ] Synthesis Path-Downstream   1~37

  • 1
  • [ 67-56-1 ]
  • [ 71568-87-1 ]
  • [ 132185-19-4 ]
  • 4
  • [ 71568-87-1 ]
  • 2-bromo-3,4-dimethoxy-benzoic acid amide [ No CAS ]
  • 6
  • [ 861556-76-5 ]
  • [ 71568-87-1 ]
  • 7
  • [ 71568-87-1 ]
  • [ 108-98-5 ]
  • [ 99425-65-7 ]
  • 8
  • [ 64-17-5 ]
  • [ 861556-76-5 ]
  • [ 110-46-3 ]
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  • 9
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  • [ 100-44-7 ]
  • [ 121031-20-7 ]
  • 10
  • [ 71568-87-1 ]
  • [ 150-76-5 ]
  • [ 79875-54-0 ]
  • 11
  • [ 247579-47-1 ]
  • [ 6514-05-2 ]
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  • 12
  • [ 55171-60-3 ]
  • aqueous KOH [ No CAS ]
  • [ 72912-38-0 ]
  • [ 71568-87-1 ]
  • 14
  • [ 7647-01-0 ]
  • [ 50-00-0 ]
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  • [ 64-19-7 ]
  • [ 90484-55-2 ]
  • 15
  • [ 7647-01-0 ]
  • [ 50-00-0 ]
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  • [ 64-19-7 ]
  • [ 90772-71-7 ]
  • 16
  • 1-(2-bromo-3,4-dimethoxy-α-hydroxybenzyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline [ No CAS ]
  • [ 71568-87-1 ]
  • 17
  • erythro-1-(2-bromo-3,4-dimethoxy-α-hydroxybenzyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline [ No CAS ]
  • [ 71568-87-1 ]
  • 18
  • erythro-1-(2-bromo-3,4-dimethoxy-α-hydroxybenzyl)-2-methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline acetate [ No CAS ]
  • [ 71568-87-1 ]
  • 19
  • [ 881-68-5 ]
  • [ 71568-87-1 ]
  • 20
  • [ 2698-69-3 ]
  • [ 71568-87-1 ]
  • 22
  • [ 89984-23-6 ]
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  • 23
  • [ 121-33-5 ]
  • [ 71568-87-1 ]
  • 24
  • [ 71568-87-1 ]
  • [ 121031-16-1 ]
  • 25
  • [ 71568-87-1 ]
  • [ 121057-87-2 ]
  • 26
  • [ 71568-87-1 ]
  • [ 119303-06-9 ]
  • 27
  • [ 621-59-0 ]
  • [ 71568-87-1 ]
  • 29
  • [ 871892-91-0 ]
  • [ 71568-87-1 ]
  • 30
  • [ 861614-43-9 ]
  • [ 71568-87-1 ]
  • 31
  • [ 71568-87-1 ]
  • 3,4-dimethoxy-9H-thioxanthen-9-one [ No CAS ]
  • 32
  • [ 93-07-2 ]
  • [ 71568-87-1 ]
  • 33
  • [ 71568-87-1 ]
  • 2-butylidene-6,7-dimethoxybenzofuran-3(2H)-one [ No CAS ]
  • 34
  • [ 71568-87-1 ]
  • 2-butyl-6,7-dimethoxybenzofuran-3(2H)-one [ No CAS ]
  • 35
  • [ 71568-87-1 ]
  • 2-hydroxy-3,4-dimethoxybromoacetophenone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(I) bromide; In chloroform; ethyl acetate; at 65℃; 2-Hydroxy-3,4-dimethoxyacetophenone (0.24 g, 1.22 mmol) was added to the reaction flask followed by 6 mL of a mixture of ethyl acetate and chloroform (EA: CHCl3 = 4 mL: 2 mL ), Stirred to dissolve, and then added copper bromide (0.55 g, 2.46 mmol). The mixture was refluxed at 65 C overnight. After the reaction was completed, the mixture was directly filtered with suction and extracted with ethyl acetate (150 mL), washed with saturated brine (100 mL) and dried over anhydrous sodium sulfate. The solvent was removed by rotary evaporation to give the crude product which was used directly in the next reaction.
  • 36
  • [ 71568-87-1 ]
  • [ 7169-38-2 ]
  • 37
  • [ 99-50-3 ]
  • [ 74-88-4 ]
  • [ 71568-87-1 ]
YieldReaction ConditionsOperation in experiment
21% With potassium carbonate; In acetone; at 62℃; for 6.0h; 2,3,4-trihydroxyacetophenone (1 g, 5.95 mmol) was added to the reaction flask followed by the addition of 20 mL of acetone and the mixture was stirred to dissolve. Then methyl iodide (0.93 mL, 14.94 mmol) and potassium carbonate (3.3 g, 23.88 mmol) and refluxed at 62 C for 6h. The reaction mixture was directly filtered off with suction and extracted with dichloromethane (3 × 50 mL). The organic phases were combined and washed with 3% diluted hydrochloric acid (100 mL), saturated sodium bicarbonate (100 mL) and saturated brine (100 mL) Each wash 1 times, anhydrous sodium sulfate drying. The solvent was removed by rotary evaporation,The crude product was purified by silica gel column chromatography (petroleum ether: ethyl acetate = 2: 1) to give 0.24 g of a white solid,The reaction yield was 21%.
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Technical Information

• Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Acidity of Phenols • Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amide Hydrolysis • Amide Hydrolysis • An Alkane are Prepared from an Haloalkane • Anhydride Hydrolysis • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Carbonation of Organometallics • Carboxylate Salt Formation • Carboxylic Acids React with Alcohols to Form Esters • Chan-Lam Coupling Reaction • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conjugate Additions of p-Benzoquinones • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Decarboxylation of Substituted Propanedioic • Decomposition of Arenediazonium Salts to Give Phenols • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Diazo Coupling • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Electrophilic Substitution of the Phenol Aromatic Ring • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Etherification Reaction of Phenolic Hydroxyl Group • Ethers Synthesis from Alcohols with Strong Acids • Formation of an Amide from an Amine and a Carboxylic Acid • Formation of an Amide from an Amine and a Carboxylic Acid • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Halogenation of Phenols • Hiyama Cross-Coupling Reaction • Hunsdiecker-Borodin Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kolbe-Schmitt Reaction • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Aldehydes Furnishes Carboxylic Acids • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Oxidation of Phenols • Oxidation of Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Pechmann Coumarin Synthesis • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions of Dihalides • Reactions of Ethers • Reduction of Carboxylic Acids by LiAlH4 • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reduction of Carboxylic Acids by Lithium Aluminum Hydride • Reductive Removal of a Diazonium Group • Reimer-Tiemann Reaction • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Conversion of Carboxylic Acids into Acyl Halides • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Ugi Reaction • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
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