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[ CAS No. 879488-16-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 879488-16-1
Chemical Structure| 879488-16-1
Chemical Structure| 879488-16-1
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Quality Control of [ 879488-16-1 ]

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Product Details of [ 879488-16-1 ]

CAS No. :879488-16-1 MDL No. :MFCD17167293
Formula : C9H14IN3O Boiling Point : -
Linear Structure Formula :- InChI Key :OFEXBLPGEKTFGY-UHFFFAOYSA-N
M.W : 307.13 Pubchem ID :57886477
Synonyms :

Calculated chemistry of [ 879488-16-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.02
TPSA : 30.29 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 2.37 mg/ml ; 0.00771 mol/l
Class : Soluble
Log S (Ali) : -0.69
Solubility : 63.4 mg/ml ; 0.206 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.4 mg/ml ; 0.00456 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.41

Safety of [ 879488-16-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 879488-16-1 ]

* 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 [ 879488-16-1 ]

[ 879488-16-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 3469-69-0 ]
  • [ 3647-69-6 ]
  • [ 879488-16-1 ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate In N,N-dimethyl-formamide at 95℃; for 5h; 175a (175a) 4-[2-(4-Iodo-1H-pyrazol-1-yl)ethyl]morpholine N,N-Dimethylformamide (10 mL) was added to a mixture of 4-iodopyrazole (0.97 g, 5.0 mmol), N-(2-chloroethyl)morpholine hydrochloride (1.4 g, 7.5 mmol), and potassium carbonate (2.1 g, 15 mmol). The resulting mixture was stirred at 95°C for 5 hr. The reaction solution was cooled to room temperature, and water was added thereto. After extraction with ethyl acetate, the organic layer was dried with anhydrous sodium sulfate. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column chromatography (Yamazen, eluding solvent: hexane/ethyl acetate) to obtain 0.98 g (yield: 64%) of the title compound as a white solid. 1H-NMR (400 MHz, CDCl3) δ ppm: 7.53 (1H, s), 7.50 (1H, s), 4.24 (2H, t, J = 6.7 Hz), 3.69 (4H, t, J = 4.7 Hz), 2.78 (2H, d, J = 6.7 Hz), 2.47 (4H, d, J = 4.7 Hz).
  • 2
  • [ 879487-88-4 ]
  • [ 879488-16-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrogenchloride / ethyl acetate / 16 h / 26 °C 2: triethylamine / dichloromethane / 2 h / 0 °C 3: caesium carbonate / acetonitrile / 16 h / 25 - 80 °C / Inert atmosphere
  • 3
  • [ 1408334-75-7 ]
  • [ 879488-16-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 2 h / 0 °C 2: caesium carbonate / acetonitrile / 16 h / 25 - 80 °C / Inert atmosphere
  • 4
  • [ 110-91-8 ]
  • C6H9IN2O3S [ No CAS ]
  • [ 879488-16-1 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate In acetonitrile at 25 - 80℃; for 16h; Inert atmosphere; 21D The product of embodiment 21C (500 mg, 1.58 mmol) and morpholine (413.39 mg, 4.75 mmol) were added to acetonitrile (8 mL) at 25 °C under nitrogen atmosphere, then cesium carbonate (1.03 g, 3.16 mmol) was added. The reaction solution was heated to 80 °C in an oil bath and stirred for 16 hours. The reaction mixture was filtered and concentrated under reduced pressure. The reaction solution was separated and purified by flash chromatography on a silica gel column (petroleum ether/ethyl acetate = 5/1) to obtain the product of embodiment 21D. LCMS (ESI) m/z: 308.0 (M+1)+ 1H NMR (400 MHz, CHLOROFORM-d) δ ppm 7.46 (s, 1 H), 7.42 (s, 1 H), 4.13-4.23 (m, 2 H), 3.56-3.67 (m, 4 H), 2.67-2.76 (m, 2 H), 2.45-2.51 (m, 4 H).
  • 5
  • [ 879488-16-1 ]
  • C25H27F2N5O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 6 h / 26 - 100 °C / Inert atmosphere 2: potassium hydroxide / methanol / 16 h / 30 °C / Inert atmosphere
  • 6
  • [ 879488-16-1 ]
  • (x)C2HF3O2*C25H27F2N5O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 6 h / 26 - 100 °C / Inert atmosphere 2: potassium hydroxide / methanol / 16 h / 30 °C / Inert atmosphere 3: triethylsilane / dichloromethane / 3 h / 26 °C
  • 7
  • [ 754214-56-7 ]
  • [ 879488-16-1 ]
  • C16H19N5O [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran; water at 26 - 100℃; for 6h; Inert atmosphere; 21F At 26 °C, the product of embodiment 21E (119.21 mg, 0.48 mmol), the product of embodiment 21D (150 mg,0.48 mmol) were added sequentially to tetrahydrofuran (3 mL), then water (1 mL) was added, Pd(dppf)Cl2 (35.74 mg, 0.048 mmol) and potassium phosphate (207.34 mg, 0.96 mmol) were added lastly. The reaction solution was stirred at 100 °C for 6 hours under nitrogen atmosphere. The reaction mixture was cooled to room temperature firstly, quenched with water (10 mL), and extracted with ethyl acetate (10 mL 3). The organic phase was washed with saturated brine, partitioned, dried over anhydrous sodium sulfate and concentrated under vacuum. The crude product was purified by flash chromatography on a silica gel column (dichloromethane : methanol = 5:1) to obtain the product of embodiment 21F. LCMS (ESI) m/z: 298.2 (M+1)+
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