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[ CAS No. 875781-43-4 ] {[proInfo.proName]}

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Chemical Structure| 875781-43-4
Chemical Structure| 875781-43-4
Structure of 875781-43-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 875781-43-4 ]

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Product Details of [ 875781-43-4 ]

CAS No. :875781-43-4 MDL No. :MFCD09834822
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KTKMLXBEBKGQGL-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :25067308
Synonyms :

Calculated chemistry of [ 875781-43-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.59
TPSA : 41.57 ?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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.72
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.516 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.96 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0797 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 875781-43-4 ]

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 [ 875781-43-4 ]

* 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.

  • Downstream synthetic route of [ 875781-43-4 ]

[ 875781-43-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 875781-43-4 ]
  • [ 98-59-9 ]
  • [ 1201186-54-0 ]
YieldReaction ConditionsOperation in experiment
97% A solution of 2-bromo-5H-pyrrolo[2,3-b]pyrazine (78.0 g, 394 mmol, Ark Pharm) in anhydrous DMF (272 mL) was added drop-wise over about 60 min to a stirred suspension of NaH (12.8 g, 532 mmol) in anhydrous DMF (543 mL) at about 0-5 C. The brown reaction solution was stirred for about 30 min at about 0-5 C. then a solution of p-toluenesulfonyl chloride (94.0 g, 492 mmol) in anhydrous DMF (272 mL) was added drop-wise over about 60 min at about 0-5 C. The reaction mixture was stirred at about 0-5 C. for about 1 h then allowed to warm to ambient temperature and stirred for about 18 h at ambient temperature. The reaction mixture was poured slowly into ice water (6 L), followed by the addition of aqueous 2.5 N NaOH (50.0 mL, 125 mmol). The precipitate was collected by filtration and stirred with cold water (3×200 mL). The solid was collected by filtration and dried to constant weight in a vacuum oven at about 55 C. to yield 2-bromo-5-tosyl-5H-pyrrolo[2,3-b]pyrazine (134.6 g, 97%) as a pale beige solid: LC/MS (Table 2, Method d) Rt=1.58 min; MS m/z: 352/354 (M+H)+.
86% With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 30℃; for 8h;Inert atmosphere; Under the protection of nitrogen content 60% of NaH 12 mmol suspended in DMF 30 ml in, adding dissolved in 10 ml DMF of the B - 110 37.4 mmol, reaction 1 h after, adding dissolved in 20 ml DMF to toluene sulfonyl chloride 12 mmol, 30 C reaction 8 h after, the reaction mixture of ethyl acetate extraction 2 time, the combined ethyl acetate after drying, after recovering ethyl acetate, petroleum ether ethyl acetate column chromatography (5:1), the obtained product is 3.0 g, yield 86%
79.3% With sodium hydride; In tetrahydrofuran; mineral oil; at -15 - 20℃; for 1h; 2-bromo-5H-pyrrolo [2,3-b] pyrazine (10 g, 50.5 mmol)Of tetrahydrofuran (150 mL)Was added sodium hydride (60%, 3.1 g, 78 mmol)The mixture was stirred at room temperature for 1 hour,P-toluenesulfonyl chloride (12.6 g, 65.4 mmol) was added under ice-Continue to stir at room temperature,Diluted with water (100 mL)Dichloromethane extraction (100 mL x 3),Dried over anhydrous sodium sulfate,Concentrated column chromatography (petroleum ether / ethyl acetate (v / v) = 8/1)To give 14.1 g of a pale yellow flocculent solid in a yield of 79.3%.
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