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[ CAS No. 57381-44-9 ] {[proInfo.proName]}

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Chemical Structure| 57381-44-9
Chemical Structure| 57381-44-9
Structure of 57381-44-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 57381-44-9 ]

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Product Details of [ 57381-44-9 ]

CAS No. :57381-44-9 MDL No. :MFCD00672948
Formula : C7H3BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :NKDMQBUJOXQVEA-UHFFFAOYSA-N
M.W : 216.46 Pubchem ID :21525431
Synonyms :

Calculated chemistry of [ 57381-44-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.87
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.103 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.311 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0238 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 57381-44-9 ]

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 [ 57381-44-9 ]

* 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 [ 57381-44-9 ]

[ 57381-44-9 ] Synthesis Path-Downstream   1~13

  • 1
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  • [ 1096296-85-3 ]
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  • [ 1286670-38-9 ]
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  • [ 1262519-03-8 ]
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  • [ 1262519-12-9 ]
  • 5
  • [ 57381-44-9 ]
  • [ 57260-71-6 ]
  • C16H20ClN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); rac-BINAP; In toluene; at 80℃;Inert atmosphere; 3.1.1 2-chloro-5-piperazin-1-yl-benzonitrile (V-1) 0.200 g tert-butyl piperazine-1-carbamidate, 0.235 g <strong>[57381-44-9]5-bromo-2-chlorbenzonitrile</strong>, 0.013 g tris(dibenzylideneacetone)dipalladium(0), 0.018 g rac-BINAP and 0.145 g sodium-tert-butoxide are suspended in 5 ml anhydrous, degassed toluene and heated under argon at 80 C until no further reaction takes place. The reaction mixture is filtered through Celite and mixed with a saturated sodium chloride solution. The product is extracted with ethyl acetate, dried and evaporated to dryness. 0.450 g tert-butyl 4-(4-chloro-3-cyanophenyl)-piperazine-1-carbamidate are obtained as an oil. The product obtained and 2 ml trifluoroacetic acid are suspended in 3 ml dichloromethane. The reaction mixture is stirred at ambient temperature until no further reaction takes place and then evaporated to dryness. The residue is suspended in diethyl ether and the solid is suction filtered. 0.300 g (V-1) are obtained as the trifluoroacetate. Analytical HPLC-MS (method B): RT=1.02 min
  • 6
  • [ 57381-44-9 ]
  • [ 623-51-8 ]
  • ethyl 3-amino-5-bromobenzo[b]thiophene-2-carboxylate [ No CAS ]
  • 7
  • [ 57381-44-9 ]
  • 3-amino-5-bromobenzo[b]thiophene-2-carboxylic acid [ No CAS ]
  • 8
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  • 5-bromobenzo[b]thiophen-3-amine [ No CAS ]
  • 9
  • [ 57381-44-9 ]
  • N-(5-bromobenzo[b]thiophen-3-yl)cyclohexanecarboxamide [ No CAS ]
  • 10
  • [ 57381-44-9 ]
  • N-(5-(3,4-dimethoxyphenyl)benzo[b]thiophen-3-yl)cyclohexanecarboxamide [ No CAS ]
  • 11
  • [ 57381-44-9 ]
  • C10H10BN2O4 [ No CAS ]
  • [ 83947-56-2 ]
  • (E)-5-(2-methoxypyridin-3-yl)-2-styrylbenzonitrile [ No CAS ]
  • 12
  • [ 57381-44-9 ]
  • C7H3BrClN2S2 [ No CAS ]
  • 13
  • [ 57381-44-9 ]
  • [ 62-53-3 ]
  • 5-bromo-2-chloro-N-phenylbenzimidamide [ No CAS ]
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