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

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

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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]}
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Quality Control of [ 1018656-57-9 ]

COA NMR CNMR HPLC LC-MS

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

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 ]

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

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