Home Cart 0 Sign in  
X

[ CAS No. 1240586-48-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1240586-48-4
Chemical Structure| 1240586-48-4
Chemical Structure| 1240586-48-4
Structure of 1240586-48-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1240586-48-4 ]

Related Doc. of [ 1240586-48-4 ]

Alternatived Products of [ 1240586-48-4 ]

Product Details of [ 1240586-48-4 ]

CAS No. :1240586-48-4 MDL No. :MFCD08686669
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PGZCVLUQTJRRAA-RKDXNWHRSA-N
M.W : 214.30 Pubchem ID :44828681
Synonyms :

Calculated chemistry of [ 1240586-48-4 ]      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 Ų

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) : 2.89
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 : 1.38

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 : 3.08

Safety of [ 1240586-48-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1240586-48-4 ]

* 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 [ 1240586-48-4 ]

[ 1240586-48-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 194032-16-1 ]
  • [ 1240586-48-4 ]
  • [ 194031-90-8 ]
YieldReaction ConditionsOperation in experiment
23 Cis-2,5-Dimethyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]piperazine dihydrochloride EXAMPLE 23 Cis-2,5-Dimethyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]piperazine dihydrochloride Using 0.43 g of cis-1-(tert-butoxycarbonyl)-2,5-dimethylpiperazine and 0.48 g of 5-chlorosulfonyl-4-methylisoquinoline, the procedure of Example 1 was otherwise repeated to provide 0.2 g of the objective compound (white crystals). m.p. 258-263° C. (decomp.) Elemental analysis (for C16 H21 N3 O2 S.2HCl) Calcd. (%): C, 48.98; H, 5.91; N, 10.71 Found (%): C, 48.69; H, 6.15; N, 10.61
  • 2
  • [ 1033711-56-6 ]
  • [ 24424-99-5 ]
  • [ 1240586-48-4 ]
YieldReaction ConditionsOperation in experiment
84% With triethylamine In methanol A A. Compound 12 and Intermediates (2R,5R)-1-tert-butoxycarbonyl-2,5-dimethylpiperazine (19) A solution of 1.43 g (5.19 mmol) of (2R,5R)-2,5-dimethyl piperazine dihydrobromide 181 was dissolved in 30 mL of MeOH along with 262 mg (2.59 mmol) of Et3N. Into this solution was added 565 mg (2.59 mmol) of Boc2O and the solution was stirred overnight. The solution was subjected to rotary evaporation and added 20 mL of CH2Cl2 and 20 ml of conc. NaHCO3. The mixture was shaken thoroughly and the layers separated. The organic layer was extracted twice with conc. NaHCO3 and the organic layer dried over MgSO4, filtered and the solvents removed. The residue was purified by silica-gel column chromatography eluting with 2:1 CMA80:CH2Cl2 to yield 497 mg (84%) of pure 19 as a clear oil. 1H NMR (CDCl3): δ 4.28-4.02 (bd, 1H); 3.90-3.63 (bdd, 1H); 2.99-2.94 (dd, 1H); 2.81-2.75 (d, 1H); 2.71-2.62 (m, 1H); 2.53-2.49 (d, 6H); 1.25 (d, 3H); 1.06 (d, 3H). ESIMS: m/z 215 (M+H+, 100).
  • 3
  • [ 1240586-48-4 ]
  • [ 350-46-9 ]
  • [ 1799562-43-8 ]
YieldReaction ConditionsOperation in experiment
26% With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 168h; Inert atmosphere; 79.1 (2R,5R)-tert-butyl 2,5-dimethyl-4-(4- nitrophenyl)piperazine-1-carboxylate: A suspension of 1-fluoro-4-nitrobenzene (329 mg, 2.333mmol), (2R,5R)-tert-butyl 2,5-dimethylpiperazine-1- carboxylate (500 mg, 2.333 mmol) and potassium carbonate (484 mg, 3.50 mmol) in anhydrous DMF (2 mL) was heated to50 °C under a nitrogen atmosphere for 7 days. Thereaction mixture was allowed to cool to room temperature,diluted with water (70 mL) and stirred at roomtemperature for 15 minutes. The mixture was extractedinto ethyl acetate (3 x 20 mL), dried over Na2SO4, filtered and concentrated to dryness under reduced pressure. The residue was purified by two consecutive Biotage chromatography columns (silica lOOg cartridge,cyclohexane:ethyl acetate, gradient elution from 90:10 to50:50) to give the title compound as a yellow solid (200 mg, 26%). ‘H NMR (400 MHz, CDC13) : 3 8.11 (d, 2H), 6.66 (d, 2H), 3.93-4.21 (m, 3H), 3.79 (dd, 1H), 3.08 (dd, 1H), 2.90 (dd, 1H), 1.41 (s, 9H), 1.20 (dd, 6H) . LCMS (MethodC): = 1.74 mi m/z = 336 [M+H].
  • 4
  • [ 1240586-48-4 ]
  • [ 350-46-9 ]
  • [ 1799562-44-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 168 h / 50 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / methanol / 50 °C
  • 5
  • (2R,5R)-tert-butyl 2,5-dimethylpiperazine-1-carboxylate [ No CAS ]
  • [ 27064-94-4 ]
  • tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
58.2% With N-ethyl-N,N-diisopropylamine In acetonitrile at 80℃; INTERMEDIATE 93 (1097) tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-2,5-dimethylpiperazine-1-carboxylate To a solution of 4,4'-(chloromethylene)bis(fluorobenzene) (130 mg, 0.545 mmol) in acetonitrile (20 mL) at room temperature were added tert-butyl (2R,5R)-2,5- dimethylpiperazine-1-carboxylate (128 mg, 0.599 mmol) and DIPEA (0.285 mL, 1.634 mmol). The reaction mixture was heated to 80 °C overnight. The reaction mixture was concentrated under reduced pressure, the residue was dissolved in DCM and washed with water, brine and dried over sodium sulfate and concentrated under reduced pressure. The crude residue was purified by silica gel column chromatography using 24 g flash column, eluting with 30 % EtOAc in petroleum ether. The fractions were concentrated under reduced pressure to yield tert-butyl (2R,5R)-4-(bis(4-fluorophenyl)methyl)-2,5- dimethylpiperazine-1-carboxylate (150 mg, 58.2 % yield); LCMS: m/z = 417.4 (M+H); rt 1.72 min. LCMS Method: M. phase A:10 mM ammonium acetate:acetonitrile (95:5) Mobile phase B:10 mM ammonium acetate:acetonitrile (5:95) Method:%B: 0 min-20:2 min-100: 2.3 min-100 Flow: 0.7 mL/min Column: AQUITY UPLC BEH C18 (3.0 x 50 mm) 1.7 ^m.
  • 6
  • [ 1240586-48-4 ]
  • [ 2446932-17-6 ]
  • [ 2446932-90-5 ]
YieldReaction ConditionsOperation in experiment
81% With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 70℃; for 16h; 31 A. tert-Butyl (2R,5R)-4-(2-(4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5- dimethyl-4-oxo-2-thioxoimidazolidin-l-yl)-2-ethylphenoxy)ethyl)-2,5-dimethylpiperazine-l- carboxylate. 4-(3-(4-(2-Bromoethoxy)-3-ethylphenyl)-4,4-dimethyl-5-oxo-2- thioxoimidazolidin-l-yl)-2-(trifluoromethyl)benzonitrile (0.200 g, 0.370 mmol) (prepared as described herein), (2R,5R)-tert-butyl 2,5-dimethylpiperazine-l-carboxylate (0.095 g, 0.444 mmol) and DIEA (0.162 mL, 0.925 mmol) were combined in DMF (1.5 mL) and the mixture was heated to 70 °C in a screw cap vial. After 16 h, the solution was concentrated under reduced pressure to afford an orange residue that was purified by silica gel column chromatography (0-80% EtOAc in hexanes) to afford the title compound (0.204 g, 0.299 mmol, 81.0% yield). MS (ESI) m/z 674 [M+l]+.
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1240586-48-4 ]

Amides

Chemical Structure| 960283-58-3

[ 960283-58-3 ]

(S)-tert-Butyl 2-methylpiperazine-1-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 1017606-58-4

[ 1017606-58-4 ]

(S)-tert-Butyl 4-(2-aminopropyl)piperazine-1-carboxylate

Similarity: 0.98

Chemical Structure| 674792-07-5

[ 674792-07-5 ]

tert-Butyl 2,2-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 259808-67-8

[ 259808-67-8 ]

tert-Butyl 3,3-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.96

Related Parent Nucleus of
[ 1240586-48-4 ]

Aliphatic Heterocycles

Chemical Structure| 960283-58-3

[ 960283-58-3 ]

(S)-tert-Butyl 2-methylpiperazine-1-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 1017606-58-4

[ 1017606-58-4 ]

(S)-tert-Butyl 4-(2-aminopropyl)piperazine-1-carboxylate

Similarity: 0.98

Chemical Structure| 674792-07-5

[ 674792-07-5 ]

tert-Butyl 2,2-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 259808-67-8

[ 259808-67-8 ]

tert-Butyl 3,3-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.96

Piperazines

Chemical Structure| 960283-58-3

[ 960283-58-3 ]

(S)-tert-Butyl 2-methylpiperazine-1-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 1017606-58-4

[ 1017606-58-4 ]

(S)-tert-Butyl 4-(2-aminopropyl)piperazine-1-carboxylate

Similarity: 0.98

Chemical Structure| 674792-07-5

[ 674792-07-5 ]

tert-Butyl 2,2-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 259808-67-8

[ 259808-67-8 ]

tert-Butyl 3,3-dimethylpiperazine-1-carboxylate

Similarity: 0.96

Chemical Structure| 2061980-49-0

[ 2061980-49-0 ]

tert-Butyl 3-(piperazin-1-yl)azetidine-1-carboxylate dihydrochloride

Similarity: 0.96