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[ CAS No. 1167056-46-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1167056-46-3
Chemical Structure| 1167056-46-3
Chemical Structure| 1167056-46-3
Structure of 1167056-46-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1167056-46-3 ]

CAS No. :1167056-46-3 MDL No. :MFCD12405204
Formula : C8H5BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCALKTCNNPFHHR-UHFFFAOYSA-N
M.W : 241.04 Pubchem ID :53399648
Synonyms :

Calculated chemistry of [ 1167056-46-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.75
TPSA : 65.98 Ų

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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.381 mg/ml ; 0.00158 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.581 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.173 mg/ml ; 0.000719 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1167056-46-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1167056-46-3 ]

* 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 [ 1167056-46-3 ]

[ 1167056-46-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 64460-85-1 ]
  • [ 1167056-46-3 ]
  • [ 2640064-42-0 ]
YieldReaction ConditionsOperation in experiment
24% With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃; 1 Step-1: Preparation of ethyl 2-(2-(5-bromobenzofuran-3-carboxamido)phenyl)acetate (10b) General procedure: To a stirred solution of 5-bromobenzofuran-3-carboxylic acid (9a) (150 mg, 0.622 mmol; CAS: 461663-79-6)) in DMF (5 mL) was added ethyl 2-(2-aminophenyl)acetate (10a) (139 mg, 0.778 mmol), N-ethyl-N-isopropylpropan-2-amine (DIPEA) (0.272 mL, 1.556 mmol), 2- (3H-[ 1 ,2,3 ]triazolo[4,5-b]pyridin-3 -yl)- 1, 1,3,3 -tetramethylisouronium hexafluorophosphate(V) (HATU) (296 mg, 0.778 mmol) and stirred at room temperature for 3 h. The reaction mixture was diluted with EtOAc, washed with water, brine, dried, filtered and concentrated in vacuum. The residue obtained was purified by flash column chromatography [silica gel (12 g), eluting with EtOAc in hexane from 0-100%] to give ethyl 2-(2-(5-bromobenzofuran-3-carboxamido)phenyl)acetate (10b) (225 mg, 90 % yield) as a yellow oil; MS (ES+): 402.00 (M+l).
  • 2
  • [ 64460-85-1 ]
  • [ 1167056-46-3 ]
  • [ 2640057-65-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 20 °C 2: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 3 h / 100 °C / Inert atmosphere
  • 3
  • [ 1167056-46-3 ]
  • [ 2758501-41-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: triethylamine; diphenyl phosphoryl azide / tetrahydrofuran / 20 °C 2: 12 h / 90 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / 1,4-dioxane; water / 4 h / 80 °C / Inert atmosphere
  • 4
  • [ 1167056-46-3 ]
  • [ 2758501-40-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine; diphenyl phosphoryl azide / tetrahydrofuran / 20 °C 2: 12 h / 90 °C 3: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate / 1,4-dioxane; water / 4 h / 80 °C / Inert atmosphere 4: hydrogenchloride / 1,4-dioxane / 1 h / 20 °C
  • 5
  • [ 1167056-46-3 ]
  • [ 2408410-67-1 ]
YieldReaction ConditionsOperation in experiment
1.1 g With diphenyl phosphoryl azide; triethylamine In tetrahydrofuran at 20℃; Step 1: 5-bromo-l//-pyrrolo[3,2-6]pyridine-3-carbonyl azide 5-Bromo-liT-pyrrolo[3,2-/)]pyridine-3-carboxylic acid (1.0 g, 4.1 mmol, 1.0 equiv.) was dissolved in THF (20 mL), then TEA (1.7 mL, 12.4 mmol, 3.0 equiv.) and DPPA (1.7 g, 6.2 mmol, 1.5 equiv.) were added. The reaction mixture was stirred overnight at ambient temperature and concentrated under vacuum to give 5-bromo-l //-pyrrol o[3,2-/i]pyridine- 3-carbonyl azide (1.1 g) as a white solid.. LCMS Method A: [M+H]+= 266.
1.1 g With diphenyl phosphoryl azide; triethylamine In tetrahydrofuran at 20℃; Step 1: 5-bromo-l//-pyrrolo[3,2-6]pyridine-3-carbonyl azide 5-Bromo-liT-pyrrolo[3,2-/)]pyridine-3-carboxylic acid (1.0 g, 4.1 mmol, 1.0 equiv.) was dissolved in THF (20 mL), then TEA (1.7 mL, 12.4 mmol, 3.0 equiv.) and DPPA (1.7 g, 6.2 mmol, 1.5 equiv.) were added. The reaction mixture was stirred overnight at ambient temperature and concentrated under vacuum to give 5-bromo-l //-pyrrol o[3,2-/i]pyridine- 3-carbonyl azide (1.1 g) as a white solid.. LCMS Method A: [M+H]+= 266.
1.1 g With diphenyl phosphoryl azide; triethylamine In tetrahydrofuran at 20℃; Step 1: 5-bromo-l//-pyrrolo[3,2-6]pyridine-3-carbonyl azide 5-Bromo-liT-pyrrolo[3,2-/)]pyridine-3-carboxylic acid (1.0 g, 4.1 mmol, 1.0 equiv.) was dissolved in THF (20 mL), then TEA (1.7 mL, 12.4 mmol, 3.0 equiv.) and DPPA (1.7 g, 6.2 mmol, 1.5 equiv.) were added. The reaction mixture was stirred overnight at ambient temperature and concentrated under vacuum to give 5-bromo-l //-pyrrol o[3,2-/i]pyridine- 3-carbonyl azide (1.1 g) as a white solid.. LCMS Method A: [M+H]+= 266.
  • 6
  • [ 1167056-46-3 ]
  • [ 2638625-47-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine; diphenyl phosphoryl azide / tetrahydrofuran / 20 °C 2: 12 h / 90 °C
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