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
3-chloro-4-hydroxybenzaldehyde
5-Chloro-2,4-dihydroxybenzaldehyde
Chemistry
Organic Building Blocks
Aryls
Chlorides Phenols Aldehydes Benzene Compounds
3-chloro-4-hydroxybenzaldehyde
dihydroxybenzaldehyde

[ CAS No. 131088-02-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 131088-02-3
Chemical Structure| 131088-02-3
Structure of 131088-02-3 * 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 [ 131088-02-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 131088-02-3 ]

SDS Specification
Alternatived Products of [ 131088-02-3 ]
Product Citations

Product Details of [ 131088-02-3 ]

CAS No. :131088-02-3 MDL No. :MFCD18324145
Formula : C7H5ClO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IPOSHVWRFQTHGK-UHFFFAOYSA-N
M.W : 172.57 Pubchem ID :14766072
Synonyms :

Calculated chemistry of [ 131088-02-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.89
TPSA : 57.53 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 : Yes
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.667 mg/ml ; 0.00386 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.361 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.69 mg/ml ; 0.0156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 131088-02-3 ]

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

Application In Synthesis of [ 131088-02-3 ]

* 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.

  • Downstream synthetic route of [ 131088-02-3 ]

[ 131088-02-3 ] Synthesis Path-Downstream   1~2

  • 1
  • (2,4-dichloro-3-iodophenyl)methanol [ No CAS ]
  • [ 131088-02-3 ]
  • [ 135124-71-9 ]
  • 5-((4-chloro-5-((2,4-dichloro-3-iodobenzyl)oxy)-2-formylphenoxy)methyl)nicotinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
32% Intermediate: 5-((4-chloro-5-((2,4-dichloro-3-iodobenzyl)oxy)-2-formylphenoxy)methyl)nicotinonitrile To a dry vial under N2 was added (2,4-dichloro-3-iodophenyl)methanol (150 mg, 0.495 mmol), 5-chloro-2,4-dihydroxybenzaldehyde (85 mg, 0.495 mmol), triphenylphosphine (136 mg, 0.519 mmol) and THF (2.5 mL). The reaction was flushed with argon, treated with DIAD (100 muL, 0.514 mmol), capped and stirred at room temp for 1 h. The reaction was charged with additional PPh3 (27 mg, 0.103 mmol) and DIAD (20 mulit, 0.103 mmol), flushed with argon, capped, and stirred at room temp for 18 h. The reaction was then treated with triphenylphosphine (170 mg, 0.648 mmol), <strong>[135124-71-9]5-(hydroxymethyl)nicotinitrile</strong> (83 mg, 0.619 mmol), TMAD (107.3 mg, 0.617 mmol), THF (4.5 mL). The mixture was flushed with N2, capped and heated at 65 C. in an oil bath for 2 h, followed by room temp for 18 h. The reaction was filtered and the filtrate was evaporated to dryness in vacuo. The residue was applied to the head of a 40 g Teledyne Isco Silica Flash Column, and the column was eluted with a linear gradient from 100% Hexanes to 100% EtOAc over 15 column volumes. The fractions containing the desired product were pooled and evaporated to dryness to give the title compound (91.5 mg, 32%). 1H NMR (500 MHz, CHLOROFORM-d) delta 10.31 (s, 1H), 8.93 (br d, J=6.4 Hz, 2H), 8.10 (s, 1H), 7.97 (s, 1H), 7.62 (d, J=8.4 Hz, 1H), 7.49 (d, J=8.4 Hz, 1H), 6.55 (s, 1H), 5.31 (s, 2H), 5.25 (s, 2H).
Reference： [1]Patent: US2017/107202,2017,A1 .Location in patent: Paragraph 1265; 1266; 1267
  • 2
  • [ 131088-02-3 ]
  • [ 76350-90-8 ]
  • 5-chloro-2-hydroxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.5 g 4g 5-chloro-2,4-dihydroxybenzaldehyde and 5g<strong>[76350-90-8]2-methyl-3-phenylbenzyl alcohol</strong>,8.2 g of triphenylphosphine (PPh3)Add to 50 ml of anhydrous tetrahydrofuran,Stir for 15 minutes,8.2 mL of diisopropyl azodicarboxylate (DIAD) was added dropwise in small portions to the reaction solution for 10 hours.Thin layer chromatography (TLC) monitoring,After the reaction was completed, the reaction solution was poured into 100 mL of water.Extracted with ethyl acetate (100 mL × 5), and allowed to stand for separation.The organic phase was treated with 5% sodium hydrogencarbonate (NaHCO3) (80 mL×3),Wash with saturated brine (80 mL × 3), then dry over anhydrous magnesium sulfate.Filter with suction and remove ethyl acetate under reduced pressure.After column chromatography V (petroleum ether): V (ethyl acetate) = 10:15-Chloro-2-hydroxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzaldehyde 5.5 g was obtained.
Reference： [1]Patent: CN109761952,2019,A .Location in patent: Paragraph 0132; 0134-0137

Tags: 131088-02-3 synthesis path| 131088-02-3 SDS| 131088-02-3 COA| 131088-02-3 purity| 131088-02-3 application| 131088-02-3 NMR| 131088-02-3 COA| 131088-02-3 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Organic Building Blocks
Chlorides
3-chloro-4-hydroxybenzaldehyde
Chemistry
Organic Building Blocks
Phenols
3-chloro-4-hydroxybenzaldehyde
Chemistry
Organic Building Blocks
Phenols
dihydroxybenzaldehyde
Chemistry
Organic Building Blocks
Aldehydes
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Benzene Compounds

Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Chan-Lam Coupling Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Halogenation of Phenols • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Oxidation of Phenols • Passerini Reaction • Paternò-Büchi Reaction • Pechmann Coumarin Synthesis • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Reimer-Tiemann Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
Historical Records
; ;