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[ CAS No. 125971-57-5 ] {[proInfo.proName]}

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Chemical Structure| 125971-57-5
Chemical Structure| 125971-57-5
Structure of 125971-57-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 125971-57-5 ]

CAS No. :125971-57-5 MDL No. :MFCD00671709
Formula : C19H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 293.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 125971-57-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.16
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.79
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 4.67
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00722 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (Ali) : -5.37
Solubility : 0.00126 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.77
Solubility : 0.0005 mg/ml ; 0.00000171 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 125971-57-5 ]

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 [ 125971-57-5 ]

* 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 [ 125971-57-5 ]
  • Downstream synthetic route of [ 125971-57-5 ]

[ 125971-57-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 124401-38-3 ]
  • [ 100-52-7 ]
  • [ 125971-57-5 ]
YieldReaction ConditionsOperation in experiment
46 g With acetic acid; glycine In n-heptane for 8 h; Inert atmosphere; Reflux The second intermediate prepared in the step (2) is subjected to a condensation reaction with benzaldehyde under the action of a third catalyst.4-methyl-3-oxo-N-benzene-2-(benzylidene)pentanamide (third intermediate); the reaction scheme is as follows: A reaction flask with a thermometer and a stirrer in a size of 1000 mL was used as a reaction vessel under a nitrogen atmosphere.The second intermediate 2-methyl-3,5-dicarbonyl-5-anilino-butane 41 g (0.2 mol) was added to 250 mL of n-heptane, heated to reflux to separate water, and the reaction was about 6 h.At room temperature, 4 g of catalyst glycine and 6 g of glacial acetic acid were added, followed by benzaldehyde 24 g (0.22 mol).The temperature is raised to reflux and the water is reacted for about 8 hours. The TLC test ensures that the reaction is complete; After the reaction was completed, the temperature was lowered to room temperature, and washed with 50 mL of a saturated sodium chloride solution.After adding 100 mL of n-heptane, the organic phase was separated, and the organic phase was dried over anhydrous sodium sulfate and filtered.The filtrate was evaporated under reduced pressure to give 4-methyl-3-oxo-N-benzene-2-(phenylmethylene)pentanamide 46 g.
40 g With piperidine; acetic acid In hexane; tolueneReflux The compound 2 (67.0 g), benzaldehyde (38.6 g), piperidine (5.0 g), acetic acid (10.0 g), toluene (40 ml), hexane (350 ml) are added to a reaction flask, heated to reflux overnight. TLC (PE:EA=4:1) display the completion of reaction, the temperature of the after-treatment. The reaction system after cooling to room temperature, adding ethyl acetate (700 ml), saturated sodium bicarbonate respectively (150 ml) washing, saturated salt water (100 ml) washing, anhydrous sodium sulfate drying, turns on lathe does it is crude compound 3 (100.0 g). The obtained crude product added to ethyl acetate (100 ml), heated to 80 °C after dissolving, slowly dropping petroleum ether (600 ml), the temperature of the crystallization to obtain compound 3 (40.0 g, white solid).
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 7, p. 2291 - 2296
[2] Tetrahedron Letters, 1992, vol. 33, # 17, p. 2283 - 2284
[3] RSC Advances, 2014, vol. 4, # 63, p. 33175 - 33183
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 3, p. 261 - 270
[5] Journal of the Indian Chemical Society, 2010, vol. 87, # 4, p. 495 - 499
[6] Chemistry - A European Journal, 2017, vol. 23, # 45, p. 10773 - 10776
[7] Patent: CN108218759, 2018, A, . Location in patent: Paragraph 0016; 0017
[8] Patent: CN108373437, 2018, A, . Location in patent: Paragraph 0022; 0034; 0053-0054
  • 2
  • [ 124401-38-3 ]
  • [ 107-95-9 ]
  • [ 125971-57-5 ]
Reference: [1] Patent: US5998633, 1999, A,
  • 3
  • [ 42558-54-3 ]
  • [ 125971-57-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 7, p. 2291 - 2296
[2] Chemistry - A European Journal, 2017, vol. 23, # 45, p. 10773 - 10776
[3] Patent: CN108218759, 2018, A,
  • 4
  • [ 62-53-3 ]
  • [ 125971-57-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 7, p. 2291 - 2296
[2] Chemistry - A European Journal, 2017, vol. 23, # 45, p. 10773 - 10776
[3] Patent: CN108373437, 2018, A,
  • 5
  • [ 563-80-4 ]
  • [ 125971-57-5 ]
Reference: [1] Patent: CN108218759, 2018, A,
  • 6
  • [ 5650-76-0 ]
  • [ 125971-57-5 ]
Reference: [1] Patent: CN108373437, 2018, A,
  • 7
  • [ 125971-57-5 ]
  • [ 134395-00-9 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 3, p. 261 - 270
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