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[ CAS No. 130284-52-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130284-52-5
Chemical Structure| 130284-52-5
Structure of 130284-52-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 130284-52-5 ]

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Product Details of [ 130284-52-5 ]

CAS No. :130284-52-5 MDL No. :MFCD09835243
Formula : C5H4BrClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KGBNUDFDLHULJP-UHFFFAOYSA-N
M.W : 207.46 Pubchem ID :14595220
Synonyms :

Calculated chemistry of [ 130284-52-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.35
TPSA : 38.91 ?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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.355 mg/ml ; 0.00171 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.15 mg/ml ; 0.00553 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.15 mg/ml ; 0.000724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 130284-52-5 ]

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

Application In Synthesis of [ 130284-52-5 ]

* 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.

  • Downstream synthetic route of [ 130284-52-5 ]

[ 130284-52-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 22353-41-9 ]
  • [ 130284-52-5 ]
  • 2
  • [ 130284-52-5 ]
  • [ 108-24-7 ]
  • [ 130284-54-7 ]
  • 3
  • [ 5418-51-9 ]
  • [ 130284-52-5 ]
  • 4
  • [ 22353-38-4 ]
  • [ 130284-52-5 ]
  • 5
  • [ 130284-52-5 ]
  • [ 130284-56-9 ]
  • 6
  • [ 130284-52-5 ]
  • N-(5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)-1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ No CAS ]
  • 7
  • [ 130284-52-5 ]
  • N-(5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ No CAS ]
  • 8
  • [ 130284-52-5 ]
  • methyl 3-chloro-5-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinate [ No CAS ]
  • 9
  • [ 130284-52-5 ]
  • N-(5-chloro-6-(hydrazinecarbonyl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ No CAS ]
  • 10
  • [ 130284-52-5 ]
  • N-(5-chloro-6-(1,3,4-oxadiazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ No CAS ]
  • 11
  • [ 130284-52-5 ]
  • methyl 3-chloro-5-(3-chloro-5-(1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)picolinamido)picolinate [ No CAS ]
  • 12
  • [ 130284-52-5 ]
  • N-(5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)-1-(isoquinolin-8-yl)-5-(trifluoromethyl)-1H-pyrazole-4- carboxamide [ No CAS ]
  • 13
  • [ 1020174-04-2 ]
  • [ 130284-52-5 ]
  • 5-chloro-6-(1-methyl-1H-pyrazol-3-yl)pyridin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); In 1,4-dioxane; water; at 100.0℃;Inert atmosphere; Pd2(dba)3 (176.56 mg, 0.19 mmol) and Xphos (183.83 mg, 0.39 mmol) were added to a solution of <strong>[130284-52-5]6-bromo-5-chloropyridin-3-amine</strong> (800 mg, 3.86 mmol), 1 -methyl-3-(4,4,5,5-tetramethyl-i ,3,2-dioxaborolan-2-yl)-1H-pyrazole (1203.52 mg, 5.78 mmol) and K3P04 (2.456 g,11.57 mmol) in dioxane/H20 (6/1, 20 mE) under an N2 atmosphere. The mixture was stirred at 1000 C. overnight. The reaction solution was filtered and the filtrate was concentrated to give a crude product. The crude product was purified by column chromatography over silica gel (petroleum ether/ethyl acetate from 100/0 to 0/100). The desired fractions were collected and the solvent was concentrated under reduced pressure to afford 1 57a (530 mg, 5 9.0% yield) as a yellow solid. ECMS (ESI) mlz M+i: 209.1.
  • 14
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 130284-52-5 ]
  • 5-amino-3-chloro-2-pyridinecarboxylic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With 1,1'-bis-(diphenylphosphino)ferrocene; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; triethylamine; In toluene; at 70.0℃; under 1810.07 Torr; A mixture of <strong>[130284-52-5]6-bromo-5-chloropyridin-3-amine</strong> (500 mg, 2.41 mmol), 1,1-bis(diphenylphosphino)ferrocene (134 mg, 0.24 mmol) and triethylamine (732 mg, 7.23 mmol) in MeOH (3 mL) and toluene (15 mL) was heated at 70 C. under a CO (35 psi) atmosphere with dichloro[1,1'-bis(diphenylphosphino)ferrocene]palladium(II) dichloromethane adduct (catalyst, 197 mg, 0.24 mmol), and the mixture was stirred overnight. After uptake of CO (1 equiv), the catalyst was removed by filtration and the filtrate was concentrated under reduced pressure to give a crude product. The crude product was purified by flash column chromatography over silica gel (petroleum ether/ethyl acetate from 100/0 to 50/50) to afford compound 43a as a red solid (300 mg, 67%). 1H NMR (400 MHz, CDCl3) delta ppm 3.96 (s, 3H), 4.14-4.24 (m, 2H), 7.03 (d, J=2.26 Hz, 1H), 8.03 (d, J=2.51 Hz, 1H).
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