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[ CAS No. 25961-11-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25961-11-9
Chemical Structure| 25961-11-9
Structure of 25961-11-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25961-11-9 ]

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Product Details of [ 25961-11-9 ]

CAS No. :25961-11-9 MDL No. :MFCD01632170
Formula : C16H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NMZOSOMVILZBJL-UHFFFAOYSA-N
M.W : 271.74 Pubchem ID :117681
Synonyms :

Calculated chemistry of [ 25961-11-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 81.66
TPSA : 20.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.9
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.29
Solubility : 0.0138 mg/ml ; 0.0000507 mol/l
Class : Moderately soluble
Log S (Ali) : -3.88
Solubility : 0.0359 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.75
Solubility : 0.00048 mg/ml ; 0.00000177 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 25961-11-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25961-11-9 ]

* 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.

  • Downstream synthetic route of [ 25961-11-9 ]

[ 25961-11-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 25961-11-9 ]
  • [ 32943-25-2 ]
YieldReaction ConditionsOperation in experiment
86% With triethyl borane; sodium hydroxide; In tert-butyl methyl ether; at 80℃; for 6h;Inert atmosphere; Sealed tube; Under argon atmosphere,Firstly, NaOH and triethylboron are stirred to form a transparent clear solution at room temperature.The concentration is 1M/L;Then,The above triethylboron solution was successively treated with 10umol (2mol%),Amide substrate 5mmol,Triethoxysilane or polymethylhydrogensiloxane 15mmol,MTBE 2mL added to the 10mL sealed tube,It is heated and stirred in an 80C oil bath for 6 hours.The reaction is over,Exposing the reaction to air quenching,The amine product is then separated directly by column chromatography.According to the results of column chromatography separation, when using triethoxysilane or polymethylhydrogensiloxane (PMHS),The yield of the target product was: 86%, 75%.
  • 2
  • [ 84803-67-8 ]
  • [ 25961-11-9 ]
  • 4
  • [ 13331-23-2 ]
  • [ 25961-11-9 ]
  • [ 1251914-05-2 ]
  • 5
  • [ 25961-11-9 ]
  • [ 32943-25-2 ]
  • [ 64-17-5 ]
  • C16H16ClN [ No CAS ]
  • 6
  • [ 109-04-6 ]
  • [ 25961-11-9 ]
  • 1-(3-(pyridin-2-yl)-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethan-1-one [ No CAS ]
  • 7
  • [ 13080-75-6 ]
  • [ 25961-11-9 ]
YieldReaction ConditionsOperation in experiment
90% With bis(trichloromethyl) carbonate; tetrabutylammomium bromide; potassium carbonate; In dichloromethane; at 0 - 10℃; for 5h; In 500ml reaction flask was added N-dibenzylamino-acetyl imino (II) (23.73g, 100mmol), potassium carbonate (13.82,100mmol), tetrabutylammonium bromide (2.78g, 10mmol), 100mL dichloroethane after mixing evenly, cooled to 0 deg.] C, and then added dropwise to the system bis(trichloromethyl)carbonate (38.58g, 130mmol), dropwise after the temperature was raised to 10 C, the reaction incubated for 5 hours. Concentrated under atmosphere pressure to dryness to give the desired product as a pale yellow oily substance acetyl-3-chloro-N-iminodibenzyl (I) 24.45g, 90.0% yield.
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