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[ CAS No. 131922-05-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 131922-05-9
Chemical Structure| 131922-05-9
Chemical Structure| 131922-05-9
Structure of 131922-05-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131922-05-9 ]

CAS No. :131922-05-9 MDL No. :MFCD07373382
Formula : C5H9F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YNEJOOCZWXGXDU-UHFFFAOYSA-N
M.W : 154.13 Pubchem ID :18519725
Synonyms :

Calculated chemistry of [ 131922-05-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.66
TPSA : 24.06 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.32
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.93
Solubility : 18.1 mg/ml ; 0.117 mol/l
Class : Very soluble
Log S (Ali) : -0.39
Solubility : 63.0 mg/ml ; 0.409 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 2.85 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 131922-05-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P273-P280-P305+P351+P338-P310 UN#:3263
Hazard Statements:H314-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 131922-05-9 ]

* 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 [ 131922-05-9 ]
  • Downstream synthetic route of [ 131922-05-9 ]

[ 131922-05-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 131922-05-9 ]
  • [ 886779-69-7 ]
YieldReaction ConditionsOperation in experiment
90% at 20℃; for 3 h; To a solution of 2-(trifluoromethyl)piperazine (135 mg, 0.876 mmol) in DCM (6 ml) were added di-tert-butyl dicarbonate (0.224 ml, 0.963 mmol) and the resulting mixture was stirred at RT for 3 h, then concentrated and the residue was purified via silica gel chromatography (0 - 100 percent EtOAc in hexanes) to give tert-butyl 3 -(trifluoromethyl)piperazine-l -carboxylate (200 mg, 0.787 mmol, 90 percent yield) as a pale yellow solid. MS (ES+) C10H17F3N2O2 requires: 254, found: 155 [M+H]+- Boc group.
Reference: [1] Patent: WO2018/136887, 2018, A1, . Location in patent: Page/Page column 122
[2] Patent: WO2014/175621, 2014, A1, . Location in patent: Paragraph 662; 663; 664
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