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

List Search MOL Search Structure Search

0
Chemistry
Asymmetric Synthesis >>Chiral Building BlocksChiral Catalysts, Chiral Ligands and Chiral ReagentsChiral Resolution ReagentsBoronic acids/esters >>Aliphatic BoronsAromatic BoronsOther 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 Chlorides
AlcoholsAldehydesAliphatic Chain HydrocarbonsAliphatic Cyclic HydrocarbonsAlkenesAlkylsAlkynesOrganometallic Reagents >>Grignard ReagentsOrganoarsenicOrganobismuthOrganoboronOrganogermaniumOrganolithiumOrganomercuryOrganosiliconOrganotinSpecialty Synthesis >>Enzyme-Mediated SynthesisFluorous SynthesisIonic Liquids
Solid 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 >>Mateial OtherPolymer Science >>MonomersPolymer AdditivesPolymerization ReagentsPolymersResins
Contact Us
Home Cart 0 Sign in  
X
Chemistry
Organic Building Blocks
Aryls
4-Bromoaniline
4-Bromo-2,3,5,6-tetramethylaniline
Chemistry
Organic Building Blocks
Aryls
Amines Bromides Fluorinated Building Blocks Benzene Compounds
4-Bromoaniline
2-bromo-1,3,4-trimethylbenzene Aniline 1-bromo-2,3-dimethylbenzene fluorobenzene p-tolyl 1,2,4-trimethylbenzene 4-bromo-3-methylaniline benzyl 2-bromo-1,4-dimethylbenzene 1,2‐Dimethylbenzene 2-bromo-1,3-dimethylbenzene

[ CAS No. 53965-69-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 53965-69-8
Chemical Structure| 53965-69-8
Chemical Structure| 53965-69-8
Structure of 53965-69-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

For Research Only 110K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 53965-69-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 53965-69-8 ]

SDS Specification
Alternatived Products of [ 53965-69-8 ]

Product Details of [ 53965-69-8 ]

CAS No. :53965-69-8 MDL No. :MFCD09260833
Formula : C10H14BrN Boiling Point : -
Linear Structure Formula :- InChI Key :VENKISSLGWHCOE-UHFFFAOYSA-N
M.W : 228.13 Pubchem ID :8167159
Synonyms :

Calculated chemistry of [ 53965-69-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.41
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0396 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -3.62
Solubility : 0.0553 mg/ml ; 0.000242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.45
Solubility : 0.00815 mg/ml ; 0.0000357 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 53965-69-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 53965-69-8 ]

* 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 [ 53965-69-8 ]

[ 53965-69-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2217-46-1 ]
  • [ 53965-69-8 ]
Reference： [1]Journal of the Chemical Society,1937,p. 10,14
  • 2
  • [ 1646-53-3 ]
  • [ 53965-69-8 ]
Reference： [1]Journal of the Chemical Society,1937,p. 10,14
  • 3
  • [ 52415-10-8 ]
  • [ 53965-69-8 ]
Reference： [1]Journal of the Chemical Society,1937,p. 10,14
  • 4
  • [ 53965-69-8 ]
  • C28H29Cl2N [ No CAS ]
  • C38H41BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% In acetone; at 60.0℃; for 24.0h;Inert atmosphere; n the S104, the third intermediate (2.25 g, 5 mmol), <strong>[53965-69-8]4-bromo-2,3,5,6-tetramethylaniline</strong> (1.39 g, 6 mmol) in argon was added to a 250 mL two-necked flask. In a gas atmosphere, 100 mL of acetone with water and oxygen removed in advance was injected, and the reaction was performed at 60 C for 24 hours. The reaction solution was poured into 200 mL of ice water, and extracted with dichloromethane three times. The organic phases were combined, and the mixture was separated into silica gel by column chromatography (dichloromethane: n-hexane, v: v, 1: 1) to obtain 2.41 g of a white powder. The yield is 80%. MS (EI) m / z: [M] +: 604.13. The theoretical relative molecular mass of the first reactant is 604.25.
Reference： [1]Patent: CN110511223,2019,A .Location in patent: Paragraph 0066; 0068; 0072

Tags: 53965-69-8 synthesis path| 53965-69-8 SDS| 53965-69-8 COA| 53965-69-8 purity| 53965-69-8 application| 53965-69-8 NMR| 53965-69-8 COA| 53965-69-8 structure

Same Skeleton Products
Related Products
Categories
Chemistry
Organic Building Blocks
Amines
4-Bromoaniline
Chemistry
Organic Building Blocks
Bromides
4-Bromoaniline
Chemistry
Organic Building Blocks
Bromides
2-bromo-1,3,4-trimethylbenzene
Chemistry
Organic Building Blocks
Amines
Aniline
Chemistry
Organic Building Blocks
Benzene Compounds
Aniline
Chemistry
Organic Building Blocks
Bromides
1-bromo-2,3-dimethylbenzene
Chemistry
Organic Building Blocks
Fluorinated Building Blocks
fluorobenzene
Chemistry
Organic Building Blocks
Aryls
p-tolyl
Chemistry
Organic Building Blocks
Benzene Compounds
1,2,4-trimethylbenzene
Chemistry
Organic Building Blocks
Amines
4-bromo-3-methylaniline
Chemistry
Organic Building Blocks
Bromides
4-bromo-3-methylaniline
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl
Chemistry
Organic Building Blocks
Bromides
2-bromo-1,4-dimethylbenzene
Chemistry
Organic Building Blocks
Benzene Compounds
1,2‐Dimethylbenzene
Chemistry
Organic Building Blocks
Bromides
2-bromo-1,3-dimethylbenzene
Historical Records

Related Functional Groups of
[ 53965-69-8 ]

Aryls

Chemical Structure| 53874-26-3

[ 53874-26-3 ]

3-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 24596-19-8

[ 24596-19-8 ]

4-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 22364-25-6

[ 22364-25-6 ]

4-Bromo-2,3-dimethylaniline

Similarity: 0.89

Chemical Structure| 59557-90-3

[ 59557-90-3 ]

4-Bromo-3,5-dimethylaniline

Similarity: 0.87

Chemical Structure| 69383-60-4

[ 69383-60-4 ]

5-Bromo-2,4-dimethylaniline

Similarity: 0.87

Bromides

Chemical Structure| 53874-26-3

[ 53874-26-3 ]

3-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 24596-19-8

[ 24596-19-8 ]

4-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 22364-25-6

[ 22364-25-6 ]

4-Bromo-2,3-dimethylaniline

Similarity: 0.89

Chemical Structure| 59557-90-3

[ 59557-90-3 ]

4-Bromo-3,5-dimethylaniline

Similarity: 0.87

Chemical Structure| 69383-60-4

[ 69383-60-4 ]

5-Bromo-2,4-dimethylaniline

Similarity: 0.87

Amines

Chemical Structure| 53874-26-3

[ 53874-26-3 ]

3-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 24596-19-8

[ 24596-19-8 ]

4-Bromo-2,6-dimethylaniline

Similarity: 0.89

Chemical Structure| 22364-25-6

[ 22364-25-6 ]

4-Bromo-2,3-dimethylaniline

Similarity: 0.89

Chemical Structure| 59557-90-3

[ 59557-90-3 ]

4-Bromo-3,5-dimethylaniline

Similarity: 0.87

Chemical Structure| 69383-60-4

[ 69383-60-4 ]

5-Bromo-2,4-dimethylaniline

Similarity: 0.87