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[ CAS No. 243472-70-0 ] {[proInfo.proName]}

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Chemical Structure| 243472-70-0
Chemical Structure| 243472-70-0
Structure of 243472-70-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 243472-70-0 ]

CAS No. :243472-70-0 MDL No. :MFCD00234886
Formula : C16H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :UNPRTNCCXQCEEP-UHFFFAOYSA-N
M.W : 311.18 Pubchem ID :11162703
Synonyms :

Calculated chemistry of [ 243472-70-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.6
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 4.11
Log Po/w (WLOGP) : 4.57
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 4.67
Consensus Log Po/w : 3.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.93
Solubility : 0.00368 mg/ml ; 0.0000118 mol/l
Class : Moderately soluble
Log S (Ali) : -4.36
Solubility : 0.0137 mg/ml ; 0.0000439 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.00000935 mg/ml ; 0.0000000301 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 243472-70-0 ]

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 [ 243472-70-0 ]

* 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 [ 243472-70-0 ]
  • Downstream synthetic route of [ 243472-70-0 ]

[ 243472-70-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 18591-57-6 ]
  • [ 243472-70-0 ]
YieldReaction ConditionsOperation in experiment
93% With phosphorus tribromide In N,N-dimethyl-formamide for 2.5 h; Inert atmosphere; Cooling with ice; Reflux 3-methyl-2-hydroxyquinoxaline (2.48 g, 0.01 mol) was added to 20 mL of anhydrous toluene under ice bath, N2Protected, added phosphorus tribromide (3.24g, 0.012mol), reacted for 0.5h, heated to reflux for 2h, cooled to room temperature,Spin off most of the solvent, add ethyl acetate (50 mL), add ice water (20 mL) and extract with ethyl acetate (50mL*3)The organic phase was collected and washed successively with cooled sodium bicarbonate solution (100 mL), water, saturated brine (200 mL*2), sodium sulfateDry, filter and rotary to give a crude solid of 3-methyl-2-bromo-quinoxaline as a gray solid, then ethyl acetate, filtered, vacuumDrying 2.89 g of white solid 3-methyl-2-bromo-quinoxaline, yield: 93percent
88% With phosphorus(V) oxybromide In toluene at 85℃; for 2 h; 5-Hydroxy-2,3-diphenylpyrazine (1.0 g, 4.0 mmol) was dissolved in 10 mL of toluene and treated with 5 mol of 5-hydroxy-2,3-diphenylpyrazine and 1 mol of phosphorus oxybromide (6.22g, 20.0mmol). The reaction was carried out at 85 ° C for 2.0 hours. After completion of the reaction by TLC, the reaction solution was slowly poured into a mixture of 30g of ice and water while still hot. After stirring was continued for another 20 minutes, Sodium bicarbonate solution to adjust the pH value to 8.0, ethyl acetate extract 30mL * 3 times, saturated brine 20mL washed, dried over anhydrous sodium sulfate, the solvent was removed by rotary evaporation to give crude 2-bromo-5,6-diphenylpyrazine The crude product was recrystallized from methanol to give 1.10 g of pure product of 2-bromo-5,6-diphenylpyrazine. The yield of the product was 88percent and the purity of the product was 98percent.
Reference: [1] Patent: CN108623541, 2018, A, . Location in patent: Paragraph 0111-0113; 0126; 0130-0132
[2] Patent: CN106632093, 2017, A, . Location in patent: Paragraph 0009; 0010; 0011; 0012
[3] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 3, p. 783 - 786
  • 2
  • [ 18591-57-6 ]
  • [ 243472-70-0 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 2141,2144
  • 3
  • [ 243472-82-4 ]
  • [ 243472-70-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 3, p. 783 - 786
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