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[ CAS No. 59878-57-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 59878-57-8
Chemical Structure| 59878-57-8
Structure of 59878-57-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59878-57-8 ]

CAS No. :59878-57-8 MDL No. :MFCD06369645
Formula : C8H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KIALFUYSJAAJSU-UHFFFAOYSA-N
M.W : 154.21 Pubchem ID :2064235
Synonyms :

Calculated chemistry of [ 59878-57-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.07
TPSA : 32.34 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : -0.48
Log Po/w (WLOGP) : -1.0
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.91
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.36
Solubility : 67.1 mg/ml ; 0.435 mol/l
Class : Very soluble
Log S (Ali) : 0.27
Solubility : 286.0 mg/ml ; 1.85 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.91
Solubility : 19.0 mg/ml ; 0.123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 59878-57-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3082
Hazard Statements:H302-H317-H318-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 59878-57-8 ]

* 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.

  • Upstream synthesis route of [ 59878-57-8 ]
  • Downstream synthetic route of [ 59878-57-8 ]

[ 59878-57-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 414910-15-9 ]
  • [ 59878-57-8 ]
YieldReaction ConditionsOperation in experiment
97% With trifluoroacetic acid In dichloromethane at 20 - 30℃; Inert atmosphere 1-Tertbutoxycarbonyl-4-(cyclopropanecarbonyl) piperazine (190 mg, 0.75 mmol) was dissolved in dichloromethane, and then trifluoroacetic acid (1 mL) was added. The reaction mixture was stirred at room temperature until complete reaction, and then washed with saturated sodium bicarbonate solution for three times. The organic phases were concentrated to give 112 mg (yield 97percent) pale yellow solid of N-(cyclopropanecarbonyl) piperazine for use.
97% With trifluoroacetic acid In dichloromethane at 20℃; 1 -Tertbutoxycarbonyl-4-(cyclopropanecarbonyl)piperazine (190 mg, 0.75 mmol) was dissolved in dichloromethane, and then trifluoroacetic acid (1 mE) was added. The reaction mixture was stirred at room temperature until complete reaction, and then washed with saturated sodium bicarbonate solution for three times. The organic phases were concentrated to give 112mg (yield 97percent) pale yellow solid of N-(cyclopropanecarbonyl) piperazine for use.
Reference: [1] Patent: EP2799435, 2014, A1, . Location in patent: Paragraph 0094
[2] Patent: US2015/51211, 2015, A1, . Location in patent: Paragraph 0121
[3] Patent: US2004/14770, 2004, A1, . Location in patent: Page/Page column 11
[4] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 16, p. 3739 - 3743
  • 2
  • [ 629625-92-9 ]
  • [ 59878-57-8 ]
YieldReaction ConditionsOperation in experiment
97.3% With hydrogen In ethanol at 20℃; In 100 mL of ethanol was dissolved benzyl 4-(cyclopropylcarbonyl)piperazine-1-carboxylate (3.00 g,10.4 mmol), and 1.5 g of 10percent palladium-carbon was added thereto, followed by stirring at room temperature under hydrogen atmosphere overnight. The palladium-carbon was removed by filtration, and the filtrate was evaporated to give the title compound (1.50 g, 97.3percent) as a colorless oil.1H-NMR Spectrum (CDCl3,400MHz) δ(ppm): 0.73-0.80(2H,m), 0.96-1.03(2H,m),1.67-1.77(1H,m),2.82-2.97(4H,m),3.60-3.71 (4H,m).
Reference: [1] Patent: EP1508570, 2005, A1, . Location in patent: Page/Page column 134
  • 3
  • [ 362474-71-3 ]
  • [ 59878-57-8 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogen In ethanol 10percent Palladium on carbon (175 mg, 10percent by wt.) was placed under an inert atmosphere and suspended in EtOH (5 mL). A solution of (4-benzyl-piperazin-1-yl)-cyclopropyl- methanone (1.75 g, 7.16 mmol) dissolved in EtOH (25 mL) was added. The reaction mixture was placed under H2 atmosphere (1 atmosphere pressure) and stirred overnight.The resulting mixture was filtered through a pad of Celite.(R). and the solvent was concentrated in vacuo to give 1.07 g (97percent) of the title compound as a clear oil. 1H-NMR(300 MHz, CD3OD) δ 3.74 (broad s, 2H), 3.57 (broad s, 2H), 2.87 (broad s, 2H), 2.80 (broad s, 2H), 1.97 to 1.91 (m, 1 H), 0.89 to 0.78 (m, 4H); ES-MS m/z 154.9 [M+H]+, RT(min) 1.02.
Reference: [1] Patent: WO2007/56170, 2007, A2, . Location in patent: Page/Page column 103
  • 4
  • [ 59878-57-8 ]
  • [ 57184-25-5 ]
Reference: [1] Patent: EP1508570, 2005, A1, . Location in patent: Page/Page column 134
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