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[ CAS No. 639068-43-2 ] {[proInfo.proName]}

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Chemical Structure| 639068-43-2
Chemical Structure| 639068-43-2
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Product Details of [ 639068-43-2 ]

CAS No. :639068-43-2 MDL No. :MFCD07371499
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NUZXPHIQZUYMOR-UHFFFAOYSA-N
M.W : 214.30 Pubchem ID :22219990
Synonyms :

Calculated chemistry of [ 639068-43-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.12
TPSA : 41.57 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 3.38 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.44 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.6
Solubility : 5.42 mg/ml ; 0.0253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.09

Safety of [ 639068-43-2 ]

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

Application In Synthesis of [ 639068-43-2 ]

* 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 [ 639068-43-2 ]

[ 639068-43-2 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 50-00-0 ]
  • [ 639068-43-2 ]
  • [ 741287-39-8 ]
YieldReaction ConditionsOperation in experiment
65% Referential Example 88]; 3,4,5-Trimethylpiperazine-1-carboxylic acid tert-butyl ester ; 3,5-Dimethylpiperazine-1-carboxylic acid tert-butyl ester (3.31 g) obtained from Referential Example 87 was dissolved in methanol (50 mL). To the resultant solution, 10percent palladium-carbon (0.504 g), 35percent aqueous formalin (1.85 mL), and 1M HCl in ethanol (15.4 mL) were added at room temperature, and the mixture was stirred in a hydrogen atmosphere for 19 hours. 10percent Palladium-carbon (0.95 g), 35percent aqueous formalin (1.8 mL), and 1M HCl-ethanol (15 mL) were added thereto, followed by stirring in a hydrogen atmosphere for 23 hours. After the system was purged with nitrogen, the resultant mixture was neutralized through addition of the aqueous sodium hydroxide, and insoluble matter was removed by filtration. The filtrate was brought to dryness under reduced pressure. The residue was purified through silica gel column chromatography (chloroform - 7N ammonia/methanol), to thereby give the title compound as an oily product (2.28 g, 65percent).1H-NMR(400MHz,CDCl3)delta: 1.08(6H,d,J=6.1Hz), 1.45(9H,s), 2.00-2.20(2H,m), 2.25(3H,s), 2.60(2H,br), 3.85(2H,br). MS(FAB)m/z: 229(M+H)+.
27% With sodium tetrahydroborate; In methanol; water; at 20℃; for 12h; tert-Butyl 3,5-dimethylpiperazin-1-carboxylate (200.0 mg, 0.93 mmol) and 37percent formaldehyde (440.0 muL, 5.56 mmol) were dissolved in MeOH (5.0 mL), and NaBH4 (172.6 mg, 5.56 mmol) was slowly added thereto and stirred at room temperature for 12 hours. Brine was poured into the reaction mixture, and it was extracted with DCM (30.0 mL). The organic layer was dried over anhydrous Na2SO4, filtered and then distilled under reduced pressure. The residue was purified column chromatography (DCM:MeOH=95:5) on silica to obtain yellow liquid compound of tert-butyl 3,4,5-trimethylpiperazin-1-carboxylate (57.0 mg, 27percent).
  • 2
  • cis-2,6-dimethylpiperazine [ No CAS ]
  • [ 91612-43-0 ]
  • [ 639068-43-2 ]
YieldReaction ConditionsOperation in experiment
72% In tetrahydrofuran; at 0℃; for 2h; [Referential Example 87] ;3,5-Dimethylpiperazine-1-carboxylic acid tert-butyl ester ; cis-2,6-Dimethylpiperazine (5.08 g) was added to 2-(tert-butoxycarbonylimino)-2-phenylacetonitrile (11.35 g) in tetrahydrofuran (150 mL) at 0°C, followed by stirring for 2 hours. The reaction solvent was evaporated under reduced pressure. The residue was purified through silica gel column chromatography (chloroform - 7N ammonia/methanol mixture), to thereby give the title compound (15.36 g, 72percent) .1H-NMR(400MHz,CDCl3)delta: 1.16(6H,d,J=6.5Hz),1.47(9H,s), 2.50(2H,br), 2.90(2H,br), 4.02(2H,br). MS(ESI)m/z: 214(M+H)+.
  • 3
  • [ 24424-99-5 ]
  • [ 21655-48-1 ]
  • [ 639068-43-2 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; PREPARATION 76 1-(1,1-Dimethylethoxycarbonyl)-cis-3,5-dimethylpiperazine Di-tert-butyldicarbonate (5.42 g) in dry methylene chloride (20 ml) is added to a solution of cis-2,6-dimethylpiperazine in dry methylene chloride (70 ml) over one hour. The mixture is stirred an additional 30 rain, washed with water and saline, dried over sodium sulfate and concentrated to give the title compound, NMR (chloroform-d) 3.95, 2.77, 2.32, 1.46, 1.06 delta.
  • 4
  • [ 50-00-0 ]
  • sodium dihydrogen phosphite [ No CAS ]
  • [ 639068-43-2 ]
  • [ 10294-56-1 ]
  • [ 4204-16-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; trifluoroacetic acid; In 1,4-dioxane; dichloromethane; water; PREPARATION 77 cis 3,4,5-Trimethylpiperazine To a solution of 1-(1,1,dimethylethoxycarbonyl)-cis-3,5-dimethylpiperazine (PREPARATION 76, 4.28 g) in dioxane (100 ml) is added 1M sodium dihydrogen phosphite (100 ml, made by mixing equal volumes of 2M sodium hydroxide and 2M phosphorous acid) followed by the addition of formalin solution (37percent, 16 ml). The mixture is heated at 65° for 2.5 hr and extracted with methylene chloride. The organic phase is washed with water and saline, dried over sodium sulfate and concentrated to ca. 50 ml. The remaining methylene chloride and dioxane are removed by distillation leaving 4.3 beta of residue in the distillation flask. This material is dissolved in methylene chloride (40 ml), cooled to 0°, and trifluoroacetic acid (14.5 ml) is added. The mixture is stirred for 1.25 hr and sodium hydroxide (11.3 g) in water (30 ml) is added. The phases are separated and the aqueous phase is extracted with additional methylene chloride. The total combined organics are dried over magnesium sulfate and concentrated by distillation to give a mixture of the title compound and residual starting material. On standing the mixture partially crystallizes. Filtration and washing with ethyl ether gives the title compound, NMR (chloroform-d) 3.09, 2.67, 2.39, 1.16 delta.
  • 5
  • [ 639068-43-2 ]
  • [ 637-59-2 ]
  • cis-1-tert-butoxycarbonyl-3,5-dimethyl-4-(3-phenylpropan-1-yl)piperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; N,N-dimethyl-formamide; 1) Synthesis of cis-1-tert-butoxycarbonyl-3,5-dimethyl-4-(3-phenylpropan-1-yl)piperazine To a suspension of 10 g (46.66 mmol.) of <strong>[639068-43-2]cis-1-tert-butoxycarbonyl-3,5-dimethyl piperazine</strong> and 12.90 g (93.3 mmol.) of potassium carbonate in N,N-dimethylformamide (50 ml) was added, at room temperature, 11.15 g (56 mmol.) of 1-bromo-3-phenylpropane. The mixture was stirred for 40 hours at 120° C., which was then cooled to room temperature. To the reaction system was added water, which was subjected to extraction with ethyl acetate. The organic layer was washed with a saturated aqueous saline solution and dried over magnesium sulfate. The solvent was distilled off under reduced pressure. The residue was purified by means of a column chromatography (ethyl acetate/hexane 20-30percent) to give the object compound as a yellow oily product. The yield was 12.21 g (79percent). 1H-NMR (CDCl3, 200 MHz) delta: 1.00 (6H, d, J=5.8 Hz), 1.45 (9H, s), 1.57-1.69 (2H, m), 2.43-2.62 (6H, m), 2.67-2.85 (2H, s), 3.68-3.96 (2H, m), 7.13-7.35 (5H, m). IR (neat): 2974, 2931, 2856, 1695, 1454, 1427, 1273, 1248, 1174, 1142, 748, 700 cm-1.
  • 6
  • [ 639068-43-2 ]
  • [ 100-39-0 ]
  • cis-1-tert-butoxycarbonyl-3,5-dimethyl-4-benzyl piperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In water; N,N-dimethyl-formamide; 2) Synthesis of cis-1-tert-butoxycarbonyl-3,5-dimethyl-4-benzyl piperazine To a suspension of 10 g (46.66 mmol.) of <strong>[639068-43-2]cis-1-tert-butoxycarbonyl-3,5-dimethyl piperazine</strong> and 12.90 g (93.3 mmol.) of potassium carbonate in N,N-dimethylformamide (100 ml) was added, at room temperature, 11.97 g (70 mmol.) of benzyl bromide. The mixture was stirred for 16 hours at 120° C. To the reaction system was added water, which was subjected to extraction with ethyl acetate. The organic layer was washed with a saturated aqueous saline solution, which was dried over magnesium sulfate, followed by distilling off the solvent. The residue was purified by means of a column chromatography (ethyl acetate/hexane 30percent) to give the object compound as a pale yellow oily product. The yield was 13.56 g (95percent). 1H-NMR (CDCl3, 200 MHz) delta: 1.04 (6H, d, J=5.8 Hz), 1.45 (9H, s), 2.45-2.75 (4H, m), 3.67-3.92 (2H, m), 3.81 (2H, s), 7.15-7.39 (5H, m). IR (neat): 2980, 1693, 1423, 1136, 1061, 924, 883, 766, 729, 700 cm-1.
  • 7
  • [ 24424-99-5 ]
  • [ 108-49-6 ]
  • [ 639068-43-2 ]
YieldReaction ConditionsOperation in experiment
100% dmap; In dichloromethane; Step 1. tert-Butyl 3,5-dimethylpiperazine-1-carboxylate. To a solution of 2,6-cis-dimethylpiperazine (2.0 g, 17 mmol) in CH2Cl2 (60 ml) were sequentially added di-tert-butyl dicarbonate (3.8 g, 17 mmol) and a catalytic amount of DMAP. The reaction mixture was stirred at room temperature overnight before it was washed with water (50 ml), brine (10 ml), and extracted with CH2Cl2 (3*30 ml). The extracts were dried (MgSO4) and concentrated under reduced pressure to give product 146 as colorless oil (3.95, ~100percent).
56% With triethylamine; In dichloromethane; at 0 - 20℃; for 12h; 2,6-Dimethylpiperazine (200.0 mg, 1.75 mmol) and TEA (0.6 mL, 4.37 mmol) were dissolved in DCM (6.0 mL), and (Boc)2O (458.7 mg, 2.10 mmol) was slowly added thereto at 0° C. The reaction mixture was stirred at room temperature for 12 hours and then distilled under reduced pressure. The residue was purified by column chromatography (DCM:MeOH=95:5) on silica. The fractions containing the product were collected and evaporated to obtain yellow liquid compound of tert-butyl 3,5-dimethylpiperazin-1-carboxylate (210.0 mg, 56percent). [0559] 1H-NMR (300 MHz, CDCl3); delta: 3.95 (m, 2H), 2.79 (m, 2H), 2.33 (m, 2H), 1.46 (s, 9H), 1.07 (d, 6H, J=6.3 Hz)
In ethanol; water; 1) Synthesis of cis-1-tert-butoxycarbonyl-3,5-dimethyl piperazine To an ethanol (42 ml) solution of 5.0 g (21.07 mmol.) of cis-3,5-dimethyl piperazine was added, at room temperature, 2.5 ml (32.3 mmol.) of di-tert-butyl dicarbonate. The mixture was stirred for one hour. The solvent was distilled off under reduced pressure. To the residue was added water, which was subjected to extraction with chloroform. The organic layer was washed with a saturated aqueous saline solution, which was dried over magnesium sulfate. The solvent was distilled off under reduced pressure to give the object compound as a pale yellow solid product. The yield was 5.77 g (72percent). 1H-NMR (CDCl3, 200 MHz) delta: 1.06 (6H, d, J=6.4 Hz), 1.46 (9H, s), 2.21-2.40 (2H, m), 2.68-2.86 (2H, m), 3.79-4.09 (2H, m). IR (KBr): 3319, 2972, 1680, 1425, 1367, 1315, 1267, 1173, 1144, 1072, 895, 866, 797 cm-1.
In 1,4-dioxane; at 20℃; 2,6-Dimethylpiperazine (5.71 g) was dissolved in dioxane (150 ml), di-tert-butyl bicarbonate (3.64 g) was added, and the mixture was stirred at room temperature overnight. The solvent was evaporated, water (50 ml) was added to the residue, and the mixture was extracted with dichloromethane (once with 100 ml and once with 50 ml). The extract was washed with saturated brine and dried over anhydrous sodium sulfate, and the solvent was evaporated to give the title compound (3.58 g). 1H-NMR(CDCl3)delta:1.06(3H,d,J=6.3 Hz), 1.46(9H,s), 2.23-2.31(2H,m), 2.27-2.84(2H,m), 3.80-4.15(2H,m). MS:214(M++1).
In chloroform; at 20℃; Step 1 Synthesis of 3,5-Dimethyl-piperazine-1-carboxylic acid tert-butyl ester A solution of BOC-anhydride (374 mg, 1.71 mmol) in chloroform (2 mL) was added dropwise to a stirred solution of 2,5-dimethyl-piperazine (20 g, 266.5 mmol) in chloroform (2 mL) and the resulting mixture was stirred at room temperature for 4 hr. The reaction mixture was then diluted with cold water and extracted with chloroform, dried the organic layer over sodium sulfate and concentrated under reduced pressure to afford 331 mg (88.6percent yield) of 3,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester. LCMS Purity: 91.3percent.

  • 8
  • [ 1722-12-9 ]
  • [ 639068-43-2 ]
  • [ 1088528-66-8 ]
YieldReaction ConditionsOperation in experiment
at 120℃; for 5.5h; 3,5-Dimethylpiperazine-1-carboxylic acid tert-butyl ester (1.676 g) and 2-chloropyrimidine (716 mg) were combined, melted in an oil bath at 120°C, and stirred for 5 hr 30 min. Water (10 ml) was added and the mixture was stirred, extracted with ethyl acetate (30 ml), and washed with saturated brine. The extract was dried over anhydrous sodium sulfate, and the solvent was evaporated. The obtained residue was purified by column chromatography (Yamazen HI-FLASH.(TM). COLUMN size L, elution solvent: hexane/ethyl acetate) to give the title compound (333 mg). 1H-NMR (CDCl3)delta:1.25(6H,d,J=6.9 Hz), 1.51(9H,s), 2.97-3.08(2H,m), 3.95-4.16(2H,m), 4.65-4.82(2H,m), 6.51(1H,t,J=4.5 Hz), 8.34(2H,d,J=4.8 Hz). MS:237 (M++1 when tert-butyl group was cleaved).
  • 9
  • [ 639068-43-2 ]
  • [ 312-94-7 ]
  • [ 1232028-14-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; at 20℃; for 0.5h; Step 3 Synthesis of 3,5-Dimethyl-4-(2-trifluoromethyl-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester Triethyl amine (55.6 mg, 0.07 mL, 0.55 mmol) was added to a stirred solution of 2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester (98.6 mg, 0.45 mmol) followed by 2-trifluoromethyl-benzoyl chloride (95.6 mg, 0.45 mmol) and the resulting mixture was stirred at room temperature for 30 minutes. The reaction mixture was concentrated under reduced pressure to get the residue. The residue thus obtained was purified by column chromatography using 60-120 silica gel and 50percent ethyl acetate in hexane to afford 74 mg (41.71percent yield) of 3,5-dimethyl-4-(2-trifluoromethyl-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester. LCMS Purity: 96.7percent.
  • 10
  • [ 639068-43-2 ]
  • [ 4204-16-4 ]
  • 11
  • [ 639068-43-2 ]
  • 2,7-dichloro-3-(3,4,5-trimethylpiperazin-1-yl)pyrido[2,3-b]pyrazine [ No CAS ]
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