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
Heterocyclic Building Blocks
Pyridines
2-(Pyridin-4-yl)morpholine
Chemistry
Heterocyclic Building Blocks
Pyridines
Morpholines

[ CAS No. 1018656-57-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1018656-57-9
Chemical Structure| 1018656-57-9
Chemical Structure| 1018656-57-9
Structure of 1018656-57-9 * 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 [ 1018656-57-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1018656-57-9 ]

SDS Specification
Alternatived Products of [ 1018656-57-9 ]
Product Citations

Product Details of [ 1018656-57-9 ]

CAS No. :1018656-57-9 MDL No. :MFCD10035256
Formula : C9H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GFTUMNQJJFHZIQ-UHFFFAOYSA-N
M.W : 164.20 Pubchem ID :21750497
Synonyms :

Calculated chemistry of [ 1018656-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.31
TPSA : 34.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 1.66
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 10.7 mg/ml ; 0.065 mol/l
Class : Very soluble
Log S (Ali) : -0.31
Solubility : 80.5 mg/ml ; 0.49 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.338 mg/ml ; 0.00206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 1018656-57-9 ]

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

Application In Synthesis of [ 1018656-57-9 ]

* 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 [ 1018656-57-9 ]

[ 1018656-57-9 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1018656-57-9 ]
  • [ 2767135-77-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / acetonitrile / 1 h / 22 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Cooling with ice
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1
  • 2
  • [ 1018656-57-9 ]
  • [ 2767135-85-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine / acetonitrile / 1 h / 22 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Cooling with ice 3: N,N-dimethylcarbamoyl chloride / dichloromethane / 72 h
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1
  • 3
  • [ 1018656-57-9 ]
  • [ 2767135-86-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / acetonitrile / 1 h / 22 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Cooling with ice 3: N,N-dimethylcarbamoyl chloride / dichloromethane / 72 h 4: dihydrogen peroxide / methanol
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1
  • 4
  • [ 1018656-57-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: triethylamine / acetonitrile / 1 h / 22 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Cooling with ice 3: N,N-dimethylcarbamoyl chloride / dichloromethane / 72 h 4: dihydrogen peroxide / methanol 5: dichloromethane / 4 h
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1
  • 5
  • [ 1018656-57-9 ]
  • [ 2767135-89-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: triethylamine / acetonitrile / 1 h / 22 °C 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 20 °C / Cooling with ice 3: N,N-dimethylcarbamoyl chloride / dichloromethane / 72 h 4: dihydrogen peroxide / methanol 5: dichloromethane / 4 h 6: triethylamine / N,N-dimethyl acetamide / 19 h / 20 - 50 °C
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1
  • 6
  • [ 1018656-57-9 ]
  • [ 24424-99-5 ]
  • [ 2383369-75-1 ]
YieldReaction ConditionsOperation in experiment
89% With triethylamine In acetonitrile at 22℃; for 1h; 1.1 Step 1 To 2-(pyridin-4-yl)morpholine (450 mg, 2.74 mmol) in acetonitrile (5 mL) at 22°C was added Boc-anhydride (0.764 mL, 3.29 mmol), followed by TEA (0.764 mL, 5.48 mmol). After 1 h, the reaction was partitioned between NH4CI (sat) and EtOAc, and stirred for 10 min. The layers were separated, and the aqueous layer was back extracted with EtOAc. The combined organics were dried over magnesium sulfate, filtered, and concentrated to a afford 716 mg (2.438 mmol, 89 % yield) tert-butyl 2-(pyridin-4-yl)morpholine-4- carboxylate, which was used without further purification. LCMS (ES, m/s): 265.2 [M+H]+. 1H NMR (400 MHz, DMSO-d6) 5 8.61-8.47 (m, 2H), 7.42-7.33 (m, 2H), 4.54- 4.40 (m, 1H), 4.04-3.89 (m, 2H), 3.84-3.74 (m, 1H), 3.63-3.50 (m, 1H), 3.08-2.87 (m, 1H), 2.86-2.58 (m, 1H), 1.44-1.40 (m, 9H).
89% With triethylamine In acetonitrile at 22℃; for 1h; 1.1 Step 1 To 2-(pyridin-4-yl)morpholine (450 mg, 2.74 mmol) in acetonitrile (5 mL) at 22°C was added Boc-anhydride (0.764 mL, 3.29 mmol), followed by TEA (0.764 mL, 5.48 mmol). After 1 h, the reaction was partitioned between NH4CI (sat) and EtOAc, and stirred for 10 min. The layers were separated, and the aqueous layer was back extracted with EtOAc. The combined organics were dried over magnesium sulfate, filtered, and concentrated to a afford 716 mg (2.438 mmol, 89 % yield) tert-butyl 2-(pyridin-4-yl)morpholine-4- carboxylate, which was used without further purification. LCMS (ES, m/s): 265.2 [M+H]+. 1H NMR (400 MHz, DMSO-d6) 5 8.61-8.47 (m, 2H), 7.42-7.33 (m, 2H), 4.54- 4.40 (m, 1H), 4.04-3.89 (m, 2H), 3.84-3.74 (m, 1H), 3.63-3.50 (m, 1H), 3.08-2.87 (m, 1H), 2.86-2.58 (m, 1H), 1.44-1.40 (m, 9H).
Reference： [1]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1 Location in patent: Page/Page column 42-43
[2]Current Patent Assignee: GLAXOSMITHKLINE PLC - WO2022/73905, 2022, A1 Location in patent: Page/Page column 42-43

Tags: 1018656-57-9 synthesis path| 1018656-57-9 SDS| 1018656-57-9 COA| 1018656-57-9 purity| 1018656-57-9 application| 1018656-57-9 NMR| 1018656-57-9 COA| 1018656-57-9 structure

Recommend Products
Same Skeleton Products
Related Products
Isomers
Categories
Chemistry
Heterocyclic Building Blocks
Morpholines
Chemistry
Heterocyclic Building Blocks
Pyridines

Technical Information

• Chichibabin Reaction • Hantzsch Pyridine Synthesis • Preparation of Amines • Pyridines React with Grignard or Organolithium Reagents
Historical Records

Related Parent Nucleus of
[ 1018656-57-9 ]

Morpholines

Chemical Structure| 74572-15-9

[ 74572-15-9 ]

(S)-2-Phenylmorpholine

Similarity: 0.77

Chemical Structure| 23972-41-0

[ 23972-41-0 ]

2-Phenylmorpholine

Similarity: 0.77

Chemical Structure| 1018656-53-5

[ 1018656-53-5 ]

2-(Pyridin-2-yl)morpholine

Similarity: 0.70

Chemical Structure| 947687-18-5

[ 947687-18-5 ]

(S)-2-Benzylmorpholine

Similarity: 0.65

Chemical Structure| 31599-68-5

[ 31599-68-5 ]

2-(3-(Trifluoromethyl)phenyl)morpholine hydrochloride

Similarity: 0.64

Pyridines

Chemical Structure| 1018656-53-5

[ 1018656-53-5 ]

2-(Pyridin-2-yl)morpholine

Similarity: 0.70

Chemical Structure| 54656-96-1

[ 54656-96-1 ]

(S)-1-(Pyridin-4-yl)ethanol

Similarity: 0.69

Chemical Structure| 27854-88-2

[ 27854-88-2 ]

(R)-1-(Pyridin-4-yl)ethanol

Similarity: 0.69

Chemical Structure| 1416354-93-2

[ 1416354-93-2 ]

(S)-2-Amino-1-(pyridin-3-yl)ethanol hydrochloride

Similarity: 0.67

Chemical Structure| 50461-59-1

[ 50461-59-1 ]

4-(Pyridin-3-yl)piperidin-4-ol

Similarity: 0.67

; ;