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[ CAS No. 1046815-82-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1046815-82-0
Chemical Structure| 1046815-82-0
Chemical Structure| 1046815-82-0
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Product Details of [ 1046815-82-0 ]

CAS No. :1046815-82-0 MDL No. :MFCD32206936
Formula : C14H23N3O Boiling Point : -
Linear Structure Formula :- InChI Key :ATUFPQVPACXVKT-UHFFFAOYSA-N
M.W : 249.35 Pubchem ID :59158898
Synonyms :

Calculated chemistry of [ 1046815-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.84
TPSA : 49.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.489 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.314 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0651 mg/ml ; 0.000261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.72

Safety of [ 1046815-82-0 ]

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 [ 1046815-82-0 ]

* 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 [ 1046815-82-0 ]

[ 1046815-82-0 ] Synthesis Path-Downstream   1~30

  • 1
  • [ 1046815-82-0 ]
  • [ 124-63-0 ]
  • [ 1046815-83-1 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine; In dichloromethane; at 0 - 20℃; for 1.0h; (Step 6-4) Preparation of 3-(l-(5- ethylpyrimidin-2-yl)piperidin-4-yl)propyl methane sulfonate 3-(l -(5-ethylpyrimidin-2-yl)piperidin-4-yl)propan-l -ol synthesized in the above step 6-3 (1.0 g, 4.0 mmol) was dissolved in MC, and cooled down to 0C. Triethylamine (0.6 g, 6.0 mmol) and methane sulfonyl chloride (0.6 g, 4.8 mmol) were slowly dropped to the reaction solution. The reaction solution was stirred at room temperature for 1 hour, diluted with MC, and washed with water. Moisture was removed from an organic layer with MgS04, and the organic layer was filtered and concentrated under reduced pressure, thereby obtaining the desired form of the compound, 3-(l -(5-ethylpyrimidin-2-yl)piperidin-4-yl)propyl methane sulfonate in a quantitative yield. H NMR(400MHz, CDC13) delta 8.13 (s, 2H), 4.69 (d, 2H, J=13.2Hz,), 4.22 (t, 2H, J=6.8Hz), 2.98 (s, 3H), 2.84 (t, 2H, 3=132 Hz), 2.45 (q, 2H, J=7.6Hz), 1 .82 (m, 4H), 1 .55 (m, 2H), 1.37 (m, 2H), 1.20 (t, 3H, J=7.6Hz)
With triethylamine; In dichloromethane; at 0 - 20℃; for 3.0h; To a solution of 3-(l-(5-ethylpyrimidin-2-yl)piperidin-4- yl)propan-l-ol (1.25 g, 5 mmol) in CH2Cl2 (20 mL) was added Et3N (1 mL, 7.2 mmol). The mixture was cooled to O0C, and MsCl (0.41 mL) was added slowly. After the addition was completed, the reaction mixture was stirred for 3 h at rt, then quenched with water. CH2Cl2 (20 mL) was added and the mixture was washed with water (20 mL) and brine (2x20 mL). The organics were dried over Na2SO4. After the solvent was removed under reduced pressure, the crude was filtered through a short silica gel plug (1O g, washed with EtOAc: Hexanes = 1:2). Removal of solvents under reduced pressure afforded the desired product 24d. MS calcd. for [M+H]+ C5H26N3O3S: 328.1; found: 328.1.
With triethylamine; In dichloromethane; at 0 - 20℃; Step C: To a solution of 3-(l-(5-ethylpyrimidin-2-yl)piperidin-4- yl)propan-l-ol 33 (1.25 g, 5 mmol) in CH2Cl2 (20 niL) is added Et3N (1 niL, 7.2 mmol). The mixture is cooled to 0C, then MsCl (0.41 rnL, 5.28 mmol) is added slowly. After the addition is complete, the reaction mixture is stirred for 3 h at rt, then quenched with water. CH2Cl2 (20 mL) is added and the mixture is washed with water (20 mL) and brine (2x20 mL). The organics are concentrated and filtered through a short silica gel plug (10 g, washed with EtOAc:Hexane = 1:2) to afford the desired intermediate 3-(l-(5- ethylpyrimidin-2-yl)piperidin-4-yl)propyl methanesulfonate 34 (1.45 g): MS calcd. for [M+H]+ C15H26N3O3S: 328.1, found: 328.1.
  • 2
  • 3-(piperidin-4-yl)propan-1-ol hydrochloride [ No CAS ]
  • [ 111196-81-7 ]
  • [ 1046815-82-0 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 20.0h; A round bottom flask was charged with 3-(piperidin-4-yl)propan-l-ol hydrochloride (2) <n="54"/>(1.8 g, 10 mmol), 2-chloro-5-ethylpyrimidine (1.44 g, mmol), Cs2CO3 (7 g, 10.1 mmol) and DMF (25 mL). The mixture was heated at 12O0C for 20 h. Then it was cooled to it and EtOAc (100 mL) was added followed by water (50 mL). The mixture was separated, and the organic layer was washed with water (3 x 30 mL) and brine (30 mL), dried over Na2SO4 and filtered. The solvents were removed under reduced pressure and the crude was purified via flash column chromatography (EtOAc: Hexanes = 2:1) to give intermediate 24c as a solid. MS calcd. for [M+H]+ Ci4H24N3O: 250.1; found: 250.1.
With caesium carbonate; at 120℃; for 20.0h; Step B: A round bottom flask is charged with 3-(piperidin-4-yl)propan-l- ol hydrochloride 32 (1.8 g, 10 mmol), 2-chloro-5-ethylpyrimidine (1.44 g, 10.1 mmol), Cs2CO3 (7 g, 10.1 mmol) in DMF (25 mL). The mixture is heated to 120C for 20 h. Then it is cooled to rt and EtOAc (100 mL) is added. The mixture is separated, and the organic layer is washed with water (3 x 30 mL) and brine (30 mL), then dried over Na2SO4. The solvents are removed in vacuo and the remainder is purified via flash column chromatography (EtOAc : hexane = 2:1) to give 3-(l-(5-ethylpyrimidin-2- <n="54"/>yl)piperidin-4-yl)propan-l-ol 33 (1.78 g) as a solid. MS calcd. for [M+H]+ C14H24N3O: 250.1, found: 250.1.
  • 4
  • [ 7037-49-2 ]
  • [ 111196-81-7 ]
  • [ 1046815-82-0 ]
YieldReaction ConditionsOperation in experiment
75% With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 12h; (Step 6-3) Preparation of 3-(l -(5-ethylpyrimidin-2-yl)piperidin-4-yl)propan-l-ol 2-chloro-5-ethyl pyrimidine (1.0 g, 7.0 mmol) was dissolved in N,N-dimethyl formamide (DMF, 15 ml), and then 3-(piperidin-4-yl)propan-l -ol (1.1 g, 7.7 mmol) and potassium carbonate (K2C03, 2.9 g, 21.0 mmol) were added to the reaction solution. The reaction solution was stirred at 65 °C for 12 hours, and then diluted with water, and extracted with EA. Moisture was removed from an organic layer with MgSC^, the organic layer was filtered and concentrated under reduced pressure, and the residue was purified with silica gel column chromatography to obtain the desired form of the compound, 3-(l-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propan-l -ol in a yield of 75percent. H MR(400MHz, CDC13) delta 8.15 (; s, 2H), 4.67 (d, 2H, J=13.6Hz), 2.87 (m, 2H), 2.83 (t, 2H, J=12.6 Hz), 2.44 (q, 2H, J=7.6Hz), 1.46-1.38 (m, 9H), 1.21 (t, 3H, J=7.6Hz)
  • 6
  • [ 1046815-82-0 ]
  • [ 1393598-81-6 ]
  • 7
  • [ 1046815-82-0 ]
  • [ 1393598-56-5 ]
  • 8
  • [ 156185-63-6 ]
  • [ 1046815-82-0 ]
  • 9
  • [ 1046815-82-0 ]
  • [ 1446685-64-8 ]
  • 10
  • [ 1046815-82-0 ]
  • [ 1446685-65-9 ]
  • 11
  • [ 1046815-82-0 ]
  • [ 1446685-66-0 ]
  • 12
  • [ 1046815-82-0 ]
  • [ 1446685-69-3 ]
  • 13
  • [ 1046815-82-0 ]
  • [ 1446685-71-7 ]
  • 14
  • [ 1046815-82-0 ]
  • methyl 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzoate [ No CAS ]
  • 15
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzoic acid [ No CAS ]
  • 16
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzohydrazide [ No CAS ]
  • 17
  • [ 1046815-82-0 ]
  • 2-(4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorophenyl)-5-methyl-1,3,4-oxadiazole [ No CAS ]
  • 18
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluoro-N'-isobutyrylbenzohydrazide [ No CAS ]
  • 19
  • [ 1046815-82-0 ]
  • 2-(4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorophenyl)-5-isopropyl-1,3,4-thiadiazole [ No CAS ]
  • 20
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzoyl chloride [ No CAS ]
  • 21
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzamide [ No CAS ]
  • 22
  • [ 1046815-82-0 ]
  • 4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorobenzothioamide [ No CAS ]
  • 23
  • [ 1046815-82-0 ]
  • 4-ethyl-2-(4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl) propoxy)-2,6-difluorophenyl)thiazole [ No CAS ]
  • 24
  • [ 1046815-82-0 ]
  • 3-(4-(3-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)propoxy)-2,6-difluorophenyl)-5-isopropyl-1,2,4-oxadiazole [ No CAS ]
  • 25
  • [ 2629-72-3 ]
  • [ 1046815-82-0 ]
  • 26
  • [ 1046815-82-0 ]
  • [ 1182324-46-4 ]
  • 27
  • [ 1046815-82-0 ]
  • [ 1182324-42-0 ]
  • 28
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  • [ 1182324-39-5 ]
  • 29
  • [ 1046815-82-0 ]
  • [ 1182324-37-3 ]
  • 30
  • [ 1046815-82-0 ]
  • [ 1182324-45-3 ]
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