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
Indoles
6-chloro-1H-indole
5-Bromo-6-chloro-1H-indole
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Indoles
Bromides Chlorides
6-chloro-1H-indole

[ CAS No. 122531-09-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 122531-09-3
Chemical Structure| 122531-09-3
Chemical Structure| 122531-09-3
Structure of 122531-09-3 * 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 [ 122531-09-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 122531-09-3 ]

SDS Specification
Alternatived Products of [ 122531-09-3 ]

Product Details of [ 122531-09-3 ]

CAS No. :122531-09-3 MDL No. :MFCD11848566
Formula : C8H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :SMZUROGBNBCCPT-UHFFFAOYSA-N
M.W : 230.49 Pubchem ID :14419619
Synonyms :

Calculated chemistry of [ 122531-09-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.01
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.84
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0232 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0961 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.76
Solubility : 0.00401 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 122531-09-3 ]

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 [ 122531-09-3 ]

* 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.

  • Upstream synthesis route of [ 122531-09-3 ]
  • Downstream synthetic route of [ 122531-09-3 ]

[ 122531-09-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 29682-39-1 ]
  • [ 1826-67-1 ]
  • [ 122531-09-3 ]
YieldReaction ConditionsOperation in experiment
15% at -40℃; for 1 h; Inert atmosphere under nitrogen gas, 1-bromo-2-chloro-4-nitrobenzene (57.4g, 0.243mol) dissolved in THF (500mL) and then , vinylmagnesium bromide (1M in THF, 728mL, 0.728mol) was slowly added dropwise in - 40 degree celcius followed by stirred at -40 degree celcius for 1 hour. Since, NH4After completion of the reaction with Cl aqueous solution was raised to room temperature.Then, the ethyl acetate was extracted into the organic layer, MgSO4to remove moisture in the organic layer, filtered and concentrated and purified by column chromatography using 5-bromo-6-chloro- 1H-indole (8.40g,Yield: 15percent) It was obtained.
Reference： [1] Patent: KR101601357, 2016, B1, . Location in patent: Paragraph 0285-0287
  • 2
  • [ 122531-09-3 ]
  • [ 1467057-23-3 ]
Reference： [1] Patent: US2013/267493, 2013, A1,
[2] Patent: US2013/267493, 2013, A1,
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 17, p. 8068 - 8081
[4] Journal of Medicinal Chemistry, 2018, vol. 61, # 6, p. 2372 - 2383
[5] Organic Process Research and Development, 2018, vol. 22, # 6, p. 681 - 696
[6] Organic Process Research and Development, 2018, vol. 22, # 6, p. 681 - 696

Tags: 122531-09-3 synthesis path| 122531-09-3 SDS| 122531-09-3 COA| 122531-09-3 purity| 122531-09-3 application| 122531-09-3 NMR| 122531-09-3 COA| 122531-09-3 structure

Same Skeleton Products
Related Products
Categories
Chemistry
Organic Building Blocks
Chlorides
6-chloro-1H-indole
Chemistry
Heterocyclic Building Blocks
Indoles
6-chloro-1H-indole
Chemistry
Organic Building Blocks
Bromides
Historical Records

Related Functional Groups of
[ 122531-09-3 ]

Bromides

Chemical Structure| 1191028-50-8

[ 1191028-50-8 ]

6-Bromo-5-chloro-1H-indole

Similarity: 0.95

Chemical Structure| 885519-23-3

[ 885519-23-3 ]

4-Bromo-6-chloro-1H-indole

Similarity: 0.88

Chemical Structure| 30273-47-3

[ 30273-47-3 ]

4-Bromo-5-chloro-2-methylaniline

Similarity: 0.87

Chemical Structure| 292636-08-9

[ 292636-08-9 ]

7-Bromo-5-chloro-1H-indole

Similarity: 0.85

Chemical Structure| 217656-69-4

[ 217656-69-4 ]

5-Bromo-4-chloro-1H-indole

Similarity: 0.84

Chlorides

Chemical Structure| 1191028-50-8

[ 1191028-50-8 ]

6-Bromo-5-chloro-1H-indole

Similarity: 0.95

Chemical Structure| 885519-23-3

[ 885519-23-3 ]

4-Bromo-6-chloro-1H-indole

Similarity: 0.88

Chemical Structure| 30273-47-3

[ 30273-47-3 ]

4-Bromo-5-chloro-2-methylaniline

Similarity: 0.87

Chemical Structure| 292636-08-9

[ 292636-08-9 ]

7-Bromo-5-chloro-1H-indole

Similarity: 0.85

Chemical Structure| 217656-69-4

[ 217656-69-4 ]

5-Bromo-4-chloro-1H-indole

Similarity: 0.84

Related Parent Nucleus of
[ 122531-09-3 ]

Indoles

Chemical Structure| 1191028-50-8

[ 1191028-50-8 ]

6-Bromo-5-chloro-1H-indole

Similarity: 0.95

Chemical Structure| 885519-23-3

[ 885519-23-3 ]

4-Bromo-6-chloro-1H-indole

Similarity: 0.88

Chemical Structure| 292636-08-9

[ 292636-08-9 ]

7-Bromo-5-chloro-1H-indole

Similarity: 0.85

Chemical Structure| 217656-69-4

[ 217656-69-4 ]

5-Bromo-4-chloro-1H-indole

Similarity: 0.84

Chemical Structure| 885519-01-7

[ 885519-01-7 ]

6-Bromo-4-chloro-1H-indole

Similarity: 0.83