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  
Chemistry
Organic Building Blocks
Aryls
hexahydrate
4-Bromo-3-chlorobenzene-1-sulfonyl chloride
Chemistry
Antibiotic and Antivirus
Organic Building Blocks
Structure
Aryls
Bromides Chlorides Amides Sulfonyl Chlorides Aliphatic Chain Hydrocarbons Tetracycline Benzene Compounds
hexahydrate
benzenesulfonyl-chloride chlorobenzene

[ CAS No. 874801-46-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 874801-46-4
Chemical Structure| 874801-46-4
Structure of 874801-46-4 * 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 [ 874801-46-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 874801-46-4 ]

SDS Specification
Alternatived Products of [ 874801-46-4 ]
Product Citations

Product Details of [ 874801-46-4 ]

CAS No. :874801-46-4 MDL No. :MFCD04973905
Formula : C6H3BrCl2O2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :FSNCFUWFJZQPTR-UHFFFAOYSA-N
M.W : 289.96 Pubchem ID :2756864
Synonyms :

Calculated chemistry of [ 874801-46-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 3.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0226 mg/ml ; 0.0000778 mol/l
Class : Moderately soluble
Log S (Ali) : -4.01
Solubility : 0.0281 mg/ml ; 0.0000969 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.0115 mg/ml ; 0.0000398 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.99

Safety of [ 874801-46-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H302-H312-H314-H332 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 874801-46-4 ]

* 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 [ 874801-46-4 ]

[ 874801-46-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 874801-46-4 ]
  • [ 1235406-42-4 ]
  • tert-butyl ((4-bromo-3-chlorophenyl)sulfonyl)(thiazol-4-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% To a solution of <strong>[1235406-42-4]tert-butyl thiazol-4-ylcarbamate</strong> (26.50 g, 132.33 mmol) in THF (300 mL) at -78 C, under nitrogen, was added 1 M solution of lithium bis(trimethylsilyl)amide in THF (185 mL, 185 mmol) dropwise. The mixture was warmed to 0 C and stirred for 1 h. The mixture was added dropwise a solution of 4-bromo-3-chlorobenzenesulfonyl chloride (49.88 g, 172.03 mmol) in THF (200 mL) at -78 C. The resulting mixture was stirred at 20 C for 3 h and then quenched with saturated aqueous sodium bicarbonate (100 mL) and water (300 mE). The mixture was extracted with EtOAc (3 x 300 mL) and the combined organic layers were washed with brine (100 mL), dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated in vacuo. The resdiue was triturated with MeOH (200 mL) to give the title compound as a colorless solid (35.00 g, 58% yield).MS (ES+) m/z: 476.9 (M + 23). 1H NMR (300 MHz, CDCl3) (5 8.82 (d, J = 2.0 Hz, 1H), 8.25 (a, J = 4.0 Hz, 1H), 7.95-7.89 (m, 1H), 7.87-7.83 (m, 1H), 7.58 (d, J = 4.0 Hz, 1H), 1.38 (s, 9H).
58% EXAMPLE 225 Synthesis of (f?)-4-((1 -benzyl-3-methylpyrrolidin-3-yl)amino)-3-chloro-//-(thiazol-4- yl)benzenesulfonamide formate To a mixture of te/f-butyl thiazol-4-ylcarbamate (26.5 g, 132.3 mmol) in anhydrous tetrahydrofuran (300 mL) was added a 1 M solution of lithium bis(trimethylsilyl)amide in tetrahydrofuran (185.3 mL, 185.3 mmol) at -78 C. The reaction mixture was allowed to warm to 0 C and stirred for 1 h. After cooling the reaction mixture to -78 C, a solution of 4-bromo-3-chlorobenzenesulfonyl chloride (49.88 g, 172.0 mmol) in anhydrous tetrahydrofuran (200 mL) was added to it. The reaction mixture was allowed to warm to ambient temperature, stirred for 3 h, and then quenched by addition of saturated sodium bicarbonate solution (100 mL). The mixture was diluted with water (300 mL) and extracted with ethyl acetate (3 chi 300 mL). The combined organic phase was washed with brine (100 mL), dried over anhydrous sodium sulfate, and filtered. Concentration of the filtrate in vacuo and trituration of the residue in methanol (200 mL) provided the title compound as a colorless solid (35.0 g, 58% yield): H NMR (400 MHz, CDCI3) 8.85-8.78 (d, J = 2.0 Hz, 1 H), 8.28-8.21 (d, J = 4.0 Hz, 1 H), 7.95-7.89 (m, 1 H), 7.87-7.83 (m, 1 H), 7.59-7.55 (d, J = 4.0 Hz, 1 H), 1.38 (s, 9H); MS (ES+) m/z 352.9 (M - 99), 354.9 (M - 99).
Reference： [1]Patent: WO2017/58821,2017,A1 .Location in patent: Page/Page column 149; 150
[2]Patent: WO2017/201468,2017,A1 .Location in patent: Page/Page column 265

Tags: 874801-46-4 synthesis path| 874801-46-4 SDS| 874801-46-4 COA| 874801-46-4 purity| 874801-46-4 application| 874801-46-4 NMR| 874801-46-4 COA| 874801-46-4 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Antibiotic and Antivirus
Structure
Tetracycline
benzenesulfonyl-chloride
Antibiotic and Antivirus
Structure
Tetracycline
chlorobenzene
Chemistry
Organic Building Blocks
Aliphatic Chain Hydrocarbons
hexahydrate
Chemistry
Organic Building Blocks
Chlorides
chlorobenzene
Chemistry
Organic Building Blocks
Sulfonyl Chlorides
benzenesulfonyl-chloride
Chemistry
Organic Building Blocks
Amides
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Benzene Compounds
Chemistry
Organic Building Blocks
Bromides

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Heat of Combustion • Hiyama Cross-Coupling Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Lawesson's Reagent • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Vilsmeier-Haack Reaction
Historical Records
; ;