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[ CAS No. 1196151-53-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1196151-53-7
Chemical Structure| 1196151-53-7
Chemical Structure| 1196151-53-7
Structure of 1196151-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1196151-53-7 ]

CAS No. :1196151-53-7 MDL No. :MFCD13190200
Formula : C5H3BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HKGHXDMQMSAZSQ-UHFFFAOYSA-N
M.W : 202.99 Pubchem ID :72212645
Synonyms :

Calculated chemistry of [ 1196151-53-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.69
TPSA : 63.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.56 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 5.45 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.65 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 1196151-53-7 ]

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 [ 1196151-53-7 ]

* 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 [ 1196151-53-7 ]

[ 1196151-53-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1333340-17-2 ]
  • [ 1196151-53-7 ]
  • [ 1426942-86-0 ]
YieldReaction ConditionsOperation in experiment
95% With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; N,N-dimethyl-formamide; at 120.0℃; for 0.333333h;Sealed tube; Microwave irradiation; A mixture of <strong>[1196151-53-7]6-bromopyrazine-2-carboxylic acid</strong> (404 mg, 1.99 mmol), 2-(4- fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)benzofuran-3-carboxamide (1 g, 1.99 mmol), 2M sodium carbonate (4 ml, 8 mmol), Bis(triphenylphosphine)palladium(II) dichloride (70 mg, 0.1 mmol) was suspended in DME (7 ml), DMF (2 ml), water (3 ml) and EtOH (2 ml) in a sealed tube and heated in a microwave oven at 120C for 20 min.. Then concentrated under vacuum, applied onto Prep HPLC and eluted with H20 (0.1%TFA) and Acetonitrile(0.1%TFA). This resulted in 0.96g (95 %) of 6-(2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(N- methylmethylsulfonamido)benzofuran-5-yl)pyrazine-2-carboxylic acid as a white solid. LC-MS (ES, m/z) C23H19FN406S: 498; Found: 499 [M+H]+.
95% With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; N,N-dimethyl-formamide; at 120.0℃; for 0.333333h;Sealed tube; Microwave irradiation; Example 21 Preparation of Compound 297 Step A-Synthesis of Intermediate Compound Int-21a A mixture of <strong>[1196151-53-7]6-bromopyrazine-2-carboxylic acid</strong> (404 mg, 1.99 mmol), 2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuran-3-carboxamide (1 g, 1.99 mmol), 2M sodium carbonate (4 ml, 8 mmol), Bis(triphenylphosphine)palladium(II) dichloride (70 mg, 0.1 mmol) was suspended in DME (7 ml), DMf (2 ml), water (3 ml) and EtOH (2 ml) in a sealed tube and heated in a microwave oven at 120 C. for 20 min. Then concentrated under vacuum, applied onto Prep HPLC and eluted with H2O (0.1% TFA) and Acetonitrile (0.1% TFA). This resulted in 0.96 g (95%) of 6-(2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(N-methylmethylsulfonamido)benzofuran-5-yl)pyrazine-2-carboxylic acid as a white solid. LC-MS (ES, m/z) C23H19FN4O6S: 498. Found: 499 [M+H]+.
  • 2
  • [ 1333340-17-2 ]
  • [ 1196151-53-7 ]
  • C28H24FN7O4S [ No CAS ]
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