630-580-1088 sales@ambeed.com
Structure Search

List Search MOL Search Structure Search

0
Chemistry
Boronic acids/esters >>1,3,2-DioxaborinaneAliphatic BoronsAromatic BoronsBCATBoric AcidsMIDA BoronatesOther BoronatesOther BoronsOxaborolesCatalysis Chemistry >>Achiral Crown LigandsC-H ActivationCarbon-Donor LigandsChiral Carbon LigandsChiral Crown LigandsChiral Olefin LigandsCross-CouplingCross-Coupling Using Transition Metal CatalystsDACH or Trost LigandsChemical Biology >>Conjugation Chemistry
GlycoscienceLinkers and CrosslinkersNucleic Acid ChemistryPEGylationPeptide ChemistryPhotolabile Protecting GroupHeterocyclic Building Blocks >>AcridinesAliphatic HeterocyclesAromatic HeterocyclesAzetidinesBenzimidazolesBenzisoxazolesBenzodioxansBenzofuransBenzothiazolesInorganic reagents >>Inorganic ReagentOrganic Building Blocks >>Acid AnhydridesAcyl ChloridesAlcohols
AldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic HydrocarbonsAlkenesAlkylsAlkynesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic LiquidsSolid Supported SynthesisStains and Dyes >>
Acid DyesAzoic DyesBasic DyesDirect DyesDisperse DyesDye IntermediatesMordant DyesOil DyesOther Stains and DyesSynthetic Reagents >>Acids and BasesC-C Bond FormationC-X Bond Formation (Halogen)C-X Bond Formation (Non-Halogen)Chelation and Complexation CompoundsCondensation AgentsCouplingDehydrating ReagentsFluorination Reagent
Pharmaceutical Intermediates
Analgesics >>BenzhydrocodoneBicifadineCapsaicinCelecoxibDebio-0827DexamethasoneElagolix SodiumEsketamine HydrochlorideIbuprofen SodiumAnesthetics >>CiprofolEsketamine HydrochlorideFospropofol Fospropofol DisodiumLevobupivacaine RemimazolamRemimazolam BesilateRemimazolam BesylateRopivacaineAnti-Addiction Agents >>Kakonein
Lofexidine HydrochlorideVarenicline Anti-inflammatory Agents >>ApremilastAsunaprevirATB-346 RelatedBalsalazide BaricitinibBencycloquidium BromideBudesonideCefiderocol Sulfate TosylateCeftaroline Fosamil AcetateAntibacterials >>AFN-1252 RelatedAlatrofloxacin Bedaquiline FumarateBesifloxacin BrilacidinCaspofungin AcetateCefiderocol Sulfate TosylateCefilavancinCeftaroline Fosamil
Anticonvulsants >>BrivaracetamCannabidiolEscitalopram OxalateEslicarbazepine Acetate RelatedFosphenytoinGabapentin EnacarbilJNJ-10234094LacosamideLevetiracetam RelatedAntidementia Agents >>Azeliragon RelatedDavunetideDonepezil HydrochlorideDonepezil RelatedEnsaculinFlorbetaben Flortaucipir F 18Flutemetamol IdalopirdineAntidepressants >>4-Chlorokynurenine
AgomelatineAgomelatine RelatedAllopregnanolone RelatedAmibegronAmitifadineAripiprazole RelatedBasimglurantBefloxatoneAntiemetics >>AprepitantAprepitant RelatedDolasetron RelatedDolasetron Mesylate HydrateFosaprepitant DimeglumineFosaprepitant RelatedOlanzapinePalonosetron RelatedPalonosetron HydrochlorideAntifungals >>Anidulafungin RelatedCabotegravirMore >>
Inhibitors/Agonists
ADC >>ADC AntibodyADC LinkerADC Linker with PayloadADC ToxinAntibody-Drug Conjugates (ADCs)Drug-Linker Conjugates for ADCAngiogenesis >>ALKBcr-AblBTKEGFRFAKFGFRFLT3HER2HIFAnti-infection >>3CLproAntibacterialAntibioticAntifungal
AntiparasiticAntiprotozoalAntiviralArenavirusBVDVApoptosis >>Apoptosis InducerBcl-2Bcl-6BRKc-Mycc-RETC/EBPCARDCaspaseAutophagy >>Atg4ATG4BATTECsAUTACsAutophagyBeclin1
FKBPLC3LRRK2Biochemical Reagent >>Cell Cycle >>AntifolateAPCAurora KinaseBUBCasein KinaseCdc25CDKChkCRISPR/Cas9Cytoskeleton >>ActinArp2/3 ComplexCYTHCytoplasmic DyneinDynaminFAKMore >>
Material Science
Aggregation-Induced Emission >>Other AIE BlocksTetraphenylethylene SeriesCOFs Linkers >>Aldehyde COFs LinkersAlkynyl COFs LinkersAmine COFs LinkersBoric COFs LinkersCyano COFs LinkersMultifunctional COFs linkersOther COFs linkersTriptycene SeriesElectronic Materials >>Battery MaterialsDye-Sensitized Solar Cell (DSSC) MaterialsElectronic MaterialLiquid Crystal (LC) MaterialsMolecular ConductorsOrganic Light-Emitting Diode (OLED) MaterialsOrganic Solar Cell (OPV) MaterialsOrganic Transistor (OFET) MaterialsPerovskite Solar Cell (PSC) MaterialsMagnetic Materials >>Magnetic Ionic LiquidsMagnetic MaterialMagnetic Metal Complexes
Organic Radicals Material Chemical Compounds >>Ligands for Functional Metal ComplexesLiquid Crystal (LC) Building BlocksPhthalocyanine Building BlocksPolymer and Macromolecule Semiconductor Building BlocksSmall Molecule Semiconductor Building BlocksSolubility Enhancing Reagents Supramolecular Host Materials MOF Ligands >>Carboxylic Acid MOF LigandsCarboxylic Acid Nitrogen-Containing Mixed MOF LigandsNitrogen-Containing MOF LigandsOther MOF LigandsNanomaterials >>Carbon NanomaterialsCeramic MembranesDendrimersGold NanoparticlesIron Oxide NanoparticlesMaterials by ApplicationMesoporous MaterialsMetals and Metal AlloysNano Minerals: NanoclaysOLED Materials >>Dopant
HostHTMOLED IntermediatesOther OLED related materialsOptical Materials >>Coumarin DyesCyanine and Squarylium DyesDCM DyesDipyrromethene DyesFluorescence MaterialsFluorescent ProbesHeat and Pressure Sensitive DyesNear-Infrared (NIR) DyesOrganic Non-Linear Optical (NLO) MaterialsOrganic Pigments >>Organic PigmentOther Materials >>Material OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Contact Us
Home Cart 0 Sign in  
X
Chemistry
Organic Building Blocks
Aryls
2-bromo-1,4-difluorobenzene
2-(4-Bromo-2,5-difluorophenyl)acetic acid
Chemistry
Organic Building Blocks
Aryls
Bromides Fluorinated Building Blocks Carboxylic Acids Phenols Benzene Compounds
2-bromo-1,4-difluorobenzene
bromobenzene 2-(2-fluorophenyl)acetic acid benzyl 1,4-difluorobenzene Acetic Acids benzoic acid fluorobenzene 2-(3-fluorophenyl)acetic acid aceticacid

[ CAS No. 871035-64-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 871035-64-2
Chemical Structure| 871035-64-2
Chemical Structure| 871035-64-2
Structure of 871035-64-2 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 871035-64-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 871035-64-2 ]

SDS Specification
Alternatived Products of [ 871035-64-2 ]
Product Citations

Product Details of [ 871035-64-2 ]

CAS No. :871035-64-2 MDL No. :MFCD11847567
Formula : C8H5BrF2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PFORRJHNRGZDKP-UHFFFAOYSA-N
M.W : 251.02 Pubchem ID :53403615
Synonyms :

Calculated chemistry of [ 871035-64-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.6
TPSA : 37.3 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.228 mg/ml ; 0.000907 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.5 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0642 mg/ml ; 0.000256 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 871035-64-2 ]

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 [ 871035-64-2 ]

* 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 [ 871035-64-2 ]

[ 871035-64-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 871035-64-2 ]
  • [ 1402664-67-8 ]
  • [ 2133415-16-2 ]
YieldReaction ConditionsOperation in experiment
94% With pyridine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In ethyl acetate at 20℃; for 3h; 15.3 Step 3-Preparation of 2-(4-bromo-2,5-difluorophenyl)-N-(6-methyl-5-(trifluoromethyl)pyridin-3-yl)acetamide, 53 To 2-(4-bromo-2,5-difluoro-phenyl)acetic acid (9, 1.43 g, 5.70 mmol), 6-methyl-5-(trifluoromethyl)pyridin-3-amine (40, 1.00 g, 5.68 mmol) and pyridine (1.38 ml) in ethyl acetate (60 ml) was added slowly propylphosphonic anhydride (50 wt % solution in ethyl acetate, 6.70 ml, 11.4 mmol). The reaction mixture was allowed to stir at room temperature for 3 hours. The mixture was diluted with ethyl acetate and was washed with saturated aqueous ammonium chloride, water and brine. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. This provided 2.18 g (94% yield) of compound 53 that was used in the next step without further purification.
Reference： [1]Current Patent Assignee: DAIICHI SANKYO COMPANY, LIMITED - US2017/267660, 2017, A1 Location in patent: Paragraph 0648; 0651

Tags: 871035-64-2 synthesis path| 871035-64-2 SDS| 871035-64-2 COA| 871035-64-2 purity| 871035-64-2 application| 871035-64-2 NMR| 871035-64-2 COA| 871035-64-2 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl
Chemistry
Organic Building Blocks
Benzene Compounds
bromobenzene
Chemistry
Organic Building Blocks
Bromides
2-bromo-1,4-difluorobenzene
Chemistry
Organic Building Blocks
Bromides
bromobenzene
Chemistry
Organic Building Blocks
Carboxylic Acids
2-(2-fluorophenyl)acetic acid
Chemistry
Organic Building Blocks
Carboxylic Acids
2-(3-fluorophenyl)acetic acid
Chemistry
Organic Building Blocks
Carboxylic Acids
Acetic Acids
Chemistry
Organic Building Blocks
Carboxylic Acids
aceticacid
Chemistry
Organic Building Blocks
Carboxylic Acids
benzoic acid
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
1,4-difluorobenzene
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
2-(2-fluorophenyl)acetic acid
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
2-(3-fluorophenyl)acetic acid
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
2-bromo-1,4-difluorobenzene
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
fluorobenzene
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Phenols

Technical Information

• 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 Hydrolyze to Carboxylic Acids and Alcohols • Etherification Reaction of Phenolic Hydroxyl Group • 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 • 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 • 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 • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Reactions of Dihalides • 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 • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • 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 • Ugi Reaction • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
Historical Records

Related Functional Groups of
[ 871035-64-2 ]

Fluorinated Building Blocks

Chemical Structure| 114897-92-6

[ 114897-92-6 ]

2-(4-Bromo-2-fluorophenyl)acetic acid

Similarity: 0.95

Chemical Structure| 883514-21-4

[ 883514-21-4 ]

5-Bromo-2-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 194019-11-9

[ 194019-11-9 ]

3-Bromo-4-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 942282-40-8

[ 942282-40-8 ]

4-Bromo-3-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 134057-95-7

[ 134057-95-7 ]

3-(4-Bromo-2-fluorophenyl)propanoic acid

Similarity: 0.90

Aryls

Chemical Structure| 114897-92-6

[ 114897-92-6 ]

2-(4-Bromo-2-fluorophenyl)acetic acid

Similarity: 0.95

Chemical Structure| 883514-21-4

[ 883514-21-4 ]

5-Bromo-2-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 194019-11-9

[ 194019-11-9 ]

3-Bromo-4-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 942282-40-8

[ 942282-40-8 ]

4-Bromo-3-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 134057-95-7

[ 134057-95-7 ]

3-(4-Bromo-2-fluorophenyl)propanoic acid

Similarity: 0.90

Bromides

Chemical Structure| 114897-92-6

[ 114897-92-6 ]

2-(4-Bromo-2-fluorophenyl)acetic acid

Similarity: 0.95

Chemical Structure| 883514-21-4

[ 883514-21-4 ]

5-Bromo-2-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 194019-11-9

[ 194019-11-9 ]

3-Bromo-4-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 942282-40-8

[ 942282-40-8 ]

4-Bromo-3-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 134057-95-7

[ 134057-95-7 ]

3-(4-Bromo-2-fluorophenyl)propanoic acid

Similarity: 0.90

Carboxylic Acids

Chemical Structure| 114897-92-6

[ 114897-92-6 ]

2-(4-Bromo-2-fluorophenyl)acetic acid

Similarity: 0.95

Chemical Structure| 883514-21-4

[ 883514-21-4 ]

5-Bromo-2-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 194019-11-9

[ 194019-11-9 ]

3-Bromo-4-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 942282-40-8

[ 942282-40-8 ]

4-Bromo-3-fluorophenylacetic acid

Similarity: 0.91

Chemical Structure| 134057-95-7

[ 134057-95-7 ]

3-(4-Bromo-2-fluorophenyl)propanoic acid

Similarity: 0.90

; ;