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[ CAS No. 118753-66-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118753-66-5
Chemical Structure| 118753-66-5
Chemical Structure| 118753-66-5
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Product Details of [ 118753-66-5 ]

CAS No. :118753-66-5 MDL No. :MFCD08274502
Formula : C9H19N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QMZFIRHRGPLKEV-UHFFFAOYSA-N
M.W : 201.27 Pubchem ID :22029174
Synonyms :

Calculated chemistry of [ 118753-66-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.3
TPSA : 58.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : -0.35
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : -0.75
Consensus Log Po/w : 0.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 20.0 mg/ml ; 0.0993 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 21.4 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.21
Solubility : 125.0 mg/ml ; 0.619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 118753-66-5 ]

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

Application In Synthesis of [ 118753-66-5 ]

* 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 [ 118753-66-5 ]
  • Downstream synthetic route of [ 118753-66-5 ]

[ 118753-66-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 877177-42-9 ]
  • [ 118753-66-5 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With acetic acid; zinc In methanol at 0 - 20℃; for 2 h;
Stage #2: With sodium hydrogencarbonate In methanol; water
To a solution of the compound obtained in the above step (1) (730 mg) in methanol (10 mL) was added zinc powder (1.1 g) at room temperature and thereto was added dropwise acetic acid (10 mL) under ice-cooling and the mixture was stirred at room temperature for 2 hours. The reaction mixture was filtered and to the filtrate was added an aqueous sodium hydrogencarbonate solution to basify. After stirring, the mixture was extracted with chloroform. The organic layer was dried over sodium sulfate and filtered. The filtrate was concentrated in vacuo to obtain l-amino-4-tert- butoxycarbonylpiperazine (730 mg, yield: 100 percent) as a pale yellow oil.
58% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 25℃; for 12 h; To a solution of 1 ,1 -dimethylethyl 4-nitroso-1 -piperazinecarboxylate (500 mg, 2.33 mmol) in THF (23 mL) at O0C was added dropwise a solution of LAH (5.8 mL, 5.8 mmol, 1 M in THF). The reaction mixture warmed to 25°C over 12h and was subsequently quenched by dropwise addition of a saturated solution of potassium sodium tartrate. The aqueous phase was extracted several times with DCM and the combined organic fractions were dried (Na2SO4) and concentrated at 250C yielding a yellow oil that was used without further purification (270 mg, 58percent): LCMS (ES) m/e 202 (M+H)+.
Reference: [1] Patent: WO2007/46550, 2007, A1, . Location in patent: Page/Page column 120
[2] Patent: WO2006/20561, 2006, A2, . Location in patent: Page/Page column 61
[3] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 247 - 258
  • 2
  • [ 883554-88-9 ]
  • [ 118753-66-5 ]
Reference: [1] Patent: US2009/275594, 2009, A1, . Location in patent: Page/Page column 19
  • 3
  • [ 24424-99-5 ]
  • [ 30651-60-6 ]
  • [ 118753-66-5 ]
Reference: [1] Patent: US2003/199689, 2003, A1, . Location in patent: Page/Page column 76
  • 4
  • [ 118753-70-1 ]
  • [ 118753-66-5 ]
Reference: [1] Patent: US4839358, 1989, A,
  • 5
  • [ 57260-71-6 ]
  • [ 118753-66-5 ]
Reference: [1] Patent: WO2015/22663, 2015, A1,
[2] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 247 - 258
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