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
Morpholines
benzoic
4-(Morpholinomethyl)-3-(trifluoromethyl)benzoic acid
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Morpholines
Aryls Carboxylic Acids Trifluoromethyls Benzene Compounds Aliphatic Heterocycles
benzoic

[ CAS No. 934020-34-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 934020-34-5
Chemical Structure| 934020-34-5
Chemical Structure| 934020-34-5
Structure of 934020-34-5 * 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 [ 934020-34-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 934020-34-5 ]

SDS Specification
Alternatived Products of [ 934020-34-5 ]
Product Citations

Product Details of [ 934020-34-5 ]

CAS No. :934020-34-5 MDL No. :MFCD28406068
Formula : C13H14F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FBGGZUOVAMCFAI-UHFFFAOYSA-N
M.W : 289.25 Pubchem ID :58970115
Synonyms :

Calculated chemistry of [ 934020-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.38
TPSA : 49.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 15.1 mg/ml ; 0.0522 mol/l
Class : Very soluble
Log S (Ali) : -0.09
Solubility : 236.0 mg/ml ; 0.817 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.166 mg/ml ; 0.000573 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 934020-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 934020-34-5 ]

* 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 [ 934020-34-5 ]

[ 934020-34-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 934020-34-5 ]
  • [ 950739-76-1 ]
  • [ 950738-49-5 ]
YieldReaction ConditionsOperation in experiment
35% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20℃; A mixture of 4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylaniline (100 mg, 0.408 mmol), <strong>[934020-34-5]4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzoic acid</strong> (159 mg, 0.490 mmol), N,N-diisopropylethylamine (126 mg, 0.17 mL, 0.980 mmol), and benzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate (PYBOP, 254 mg, 0.490 mmol) were dissolved in DMF (5 mL). The mixture was stirred overnight at room temperature, diluted into ethyl acetate, washed with saturated sodium chloride solution, dried over sodium sulfate, filtered and concentrated to give a brown residue. This brown residue was purified by chromatography to give N-(4-chloro-3-pyrazolo[1,5-a]pyrimidin-7-ylphenyl)-4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)benzamide as a yellow solid (74 mg, 35% yield). MS 516.2 [M+H]
Reference： [1]Patent: US2007/219186,2007,A1 .Location in patent: Page/Page column 61-62
  • 2
  • [ 934020-34-5 ]
  • [ 1086423-50-8 ]
  • [ 1086422-84-5 ]
YieldReaction ConditionsOperation in experiment
To a solution of <strong>[934020-34-5]4-morpholin-4-ylmethyl-3-trifluoromethyl-benzoic acid</strong> (17 mg, 0.052 mmol) and HATU (19 mg, 0.050 mmol) in anhydrous DMF (0.5 mL) is added DIEA (45 muL, 0.26 mmol) at rt. The reaction is stirred for two min, then a solution of iH-pyrrolo[2,3- &]pyridine-5-carboxylic acid (5-amino-2-methyl-phenyl)-amide (12.5 mg, 0.047 mmol) in 0.5 mL DMF is added. After stirring at rt overnight, the reaction is purified by etaPLC to give an off-white solid as TFA salt. MS m/z 538.2 (M + 1).
Reference： [1]Patent: WO2008/144253,2008,A1 .Location in patent: Page/Page column 35, 37
YieldReaction ConditionsOperation in experiment
35% With water; lithium hydroxide; In tetrahydrofuran; for 4.0h;Reflux; General procedure: General procedure for saponification: Ester derivative was dissolved in THF (0.8 mol/L) and a water solution of LiOH (3 eq) was added. Mixture was heated to reflux for 4 h. THF was evaporated and impurities were extracted with EtOAc at pH = 12. Aqueous layer was saturated with NaCl(s) and acidified until pH = 3 with HC1 6 N. Product was extracted with Butan-l-ol. Butan-l-ol was evaporated and the solid obtained was washed with EtOAc to remove salts and impurities. A white solid was obtained.

Tags: 934020-34-5 synthesis path| 934020-34-5 SDS| 934020-34-5 COA| 934020-34-5 purity| 934020-34-5 application| 934020-34-5 NMR| 934020-34-5 COA| 934020-34-5 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Organic Building Blocks
Benzene Compounds
benzoic
Chemistry
Organic Building Blocks
Carboxylic Acids
benzoic
Chemistry
Heterocyclic Building Blocks
Aliphatic Heterocycles
Chemistry
Heterocyclic Building Blocks
Morpholines
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Trifluoromethyls

Technical Information

• Acids Combine with Acyl Halides to Produce Anhydrides • Acyl Chloride Hydrolysis • Amide Hydrolysis • Amide Hydrolysis • 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 • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Decarboxylation of Substituted Propanedioic • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Hydrolyze to Carboxylic Acids and Alcohols • 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 Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hunsdiecker-Borodin Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • 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 Primary Alcohols Furnishes Carboxylic Acids • Passerini Reaction • Peptide Bond Formation with DCC • Periodic Acid Degradation of Sugars • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • 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 • Reverse Sulfonation——Hydrolysis • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Sulfonation of Benzene • 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
Historical Records

Related Functional Groups of
[ 934020-34-5 ]

Aryls

Chemical Structure| 898750-77-1

[ 898750-77-1 ]

2-Morpholinomethyl-2'-trifluoromethylbenzophenone

Similarity: 0.79

Chemical Structure| 898750-80-6

[ 898750-80-6 ]

2-Morpholinomethyl-3'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898750-83-9

[ 898750-83-9 ]

2-Morpholinomethyl-4'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898770-35-9

[ 898770-35-9 ]

4'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898791-95-2

[ 898791-95-2 ]

3'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

Carboxylic Acids

Chemical Structure| 868543-19-5

[ 868543-19-5 ]

2-Morpholin-4-ylmethylbenzoic acid

Similarity: 0.77

Chemical Structure| 67451-81-4

[ 67451-81-4 ]

3-(Morpholinomethyl)benzoic acid

Similarity: 0.76

Chemical Structure| 62642-62-0

[ 62642-62-0 ]

4-(Morpholinomethyl)benzoic acid

Similarity: 0.76

Chemical Structure| 137605-80-2

[ 137605-80-2 ]

3-(Morpholinomethyl)benzoic acid hydrochloride

Similarity: 0.75

Chemical Structure| 65101-82-8

[ 65101-82-8 ]

4-(Morpholinomethyl)benzoic acid hydrochloride

Similarity: 0.75

Trifluoromethyls

Chemical Structure| 898750-77-1

[ 898750-77-1 ]

2-Morpholinomethyl-2'-trifluoromethylbenzophenone

Similarity: 0.79

Chemical Structure| 898750-80-6

[ 898750-80-6 ]

2-Morpholinomethyl-3'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898750-83-9

[ 898750-83-9 ]

2-Morpholinomethyl-4'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898770-35-9

[ 898770-35-9 ]

4'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898791-95-2

[ 898791-95-2 ]

3'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

Related Parent Nucleus of
[ 934020-34-5 ]

Morpholines

Chemical Structure| 898750-77-1

[ 898750-77-1 ]

2-Morpholinomethyl-2'-trifluoromethylbenzophenone

Similarity: 0.79

Chemical Structure| 898750-80-6

[ 898750-80-6 ]

2-Morpholinomethyl-3'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898750-83-9

[ 898750-83-9 ]

2-Morpholinomethyl-4'-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898770-35-9

[ 898770-35-9 ]

4'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

Chemical Structure| 898791-95-2

[ 898791-95-2 ]

3'-Morpholinomethyl-2-trifluoromethylbenzophenone

Similarity: 0.78

; ;