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[ CAS No. 941714-57-4 ] {[proInfo.proName]}

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Chemical Structure| 941714-57-4
Chemical Structure| 941714-57-4
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Product Details of [ 941714-57-4 ]

CAS No. :941714-57-4 MDL No. :MFCD23106341
Formula : C6H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :RWYUPXPKZMQREC-UHFFFAOYSA-N
M.W : 204.02 Pubchem ID :44189804
Synonyms :

Calculated chemistry of [ 941714-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.77
TPSA : 42.09 ?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) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.923 mg/ml ; 0.00452 mol/l
Class : Soluble
Log S (Ali) : -2.09
Solubility : 1.68 mg/ml ; 0.00822 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.586 mg/ml ; 0.00287 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 941714-57-4 ]

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

Application In Synthesis of [ 941714-57-4 ]

* 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.

  • Upstream synthesis route of [ 941714-57-4 ]

[ 941714-57-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1192217-76-7 ]
  • [ 941714-57-4 ]
YieldReaction ConditionsOperation in experiment
85% With sodium methylate In methanol at 20℃; for 4 h; a) Methyl 3-bromo-1 H-pyrrole-2-carboxylateTo a solution of methyl 3-bromo-1 -(phenylsulfonyl)-1 H-pyrrole-2-carboxylate2 (6.59 g, 19.2 mmol) in 132 mL of methanol was added MeONa (1 .55 g, 28.7 mmol) and the mixture was stirred at room temperature during 4 h. The solvent was evaporated and the residue was partitioned between ammonium chloride saturated aqueous solution and ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulphate, filtered and evaporated under vacuum. The product was purified by flash chromatography (0percent to 30percent hexane/AcOEt) to yield 3.32 g (85percent) of the title compound.LRMS (m/z): 203, 205 (M+1 )+.
85% With sodium methylate In methanol at 0 - 20℃; for 4 h; Inert atmosphere Methyl 3-bromo-1 -(phenylsulfonyl)-1 H-pyrrole-2-carboxylate (6.59 g, 19.15 mmol) was dissolved in 132 mL anhydrous methanol under nitrogen atmosphere and it was cooled at 0°C. Sodium methoxide (1 .55 g, 28.69 mmol) was added and the reaction mixture was stirred at room temperature for 4h. The reaction was poured into a saturated ammonium chloride solution and extracted twice with ethyl acetate. The organics were combined and washed with water, brine, dried over sodium sulphate, filtered and evaporated under reduced pressure. The crude was purified using SP1?Purification System (0percent to 30percent, hexane-ethyl acetate) to obtain 3.32 g (85percent yield) of the title compound as a white solid.LRMS (m/z): 204, 206 (M+1 )+.
Reference: [1] Patent: WO2012/146666, 2012, A1, . Location in patent: Page/Page column 188-189
[2] Patent: WO2014/60432, 2014, A1, . Location in patent: Page/Page column 132
[3] Heterocycles, 2018, p. 916 - 930
  • 2
  • [ 294659-30-6 ]
  • [ 941714-57-4 ]
Reference: [1] Patent: CN108264520, 2018, A,
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