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[ CAS No. 769944-39-0 ] {[proInfo.proName]}

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Chemical Structure| 769944-39-0
Chemical Structure| 769944-39-0
Structure of 769944-39-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 769944-39-0 ]

CAS No. :769944-39-0 MDL No. :MFCD08275679
Formula : C15H21ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BYPYEMNCKKTEFT-UHFFFAOYSA-N
M.W : 296.79 Pubchem ID :44558599
Synonyms :

Calculated chemistry of [ 769944-39-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.53
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.0
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 : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.155 mg/ml ; 0.000522 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.219 mg/ml ; 0.000737 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0201 mg/ml ; 0.0000676 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.72

Safety of [ 769944-39-0 ]

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

Application In Synthesis of [ 769944-39-0 ]

* 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 [ 769944-39-0 ]
  • Downstream synthetic route of [ 769944-39-0 ]

[ 769944-39-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 769944-38-9 ]
  • [ 769944-39-0 ]
YieldReaction ConditionsOperation in experiment
69% With sodium tetrahydroborate; acetic acid In 1,4-dioxaneHeating / reflux Solution of 4- (TERT-BUTOXYCARBONYL)-3- (4-CHLOROPHENYL)-PIPERAZIN-2-ONE (500 mg, 1. 6 mmol) and acetic acid (929, U 1, 16 mmol) were added to a refluxed solution of sodium borohydride (608 mg, 16 mmol) in 1, 4-dioxan (5 ml) and reflux was continued. The reaction was quenched by water and extracted with dichloromethane and washed with brine and dried. After removal of the solvent, residue was purified by silica gel column chromatography to give 4- (TERT-BUTOXYCARBONYL)-3- (4-CHLOROPHENYL) piperazine (330 mg, 69percent). 1H-NMR (CDC13) A 1. 46 (9H, s), 2. 76-2. 99 (3H, m), 3. 13 (1H, dd, J=13. 0 Hz, 4. 3 Hz), 3. 45-3. 49 (2H, m), 3. 92 (1H, m), 5. 15 (1H, s), 7. 27-7. 33 (4H, m).
Reference: [1] Patent: WO2004/85408, 2004, A1, . Location in patent: Page 264
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3726 - 3732
  • 2
  • [ 52449-43-1 ]
  • [ 769944-39-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3726 - 3732
  • 3
  • [ 24091-92-7 ]
  • [ 769944-39-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3726 - 3732
  • 4
  • [ 86147-28-6 ]
  • [ 769944-39-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 16, p. 3726 - 3732
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