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[ CAS No. 205672-25-9 ] {[proInfo.proName]}

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Chemical Structure| 205672-25-9
Chemical Structure| 205672-25-9
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Product Details of [ 205672-25-9 ]

CAS No. :205672-25-9 MDL No. :MFCD07782040
Formula : C4H3BrClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QOWALNIZDHZTSM-UHFFFAOYSA-N
M.W : 208.44 Pubchem ID :2763293
Synonyms :

Calculated chemistry of [ 205672-25-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.15
TPSA : 51.8 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.33

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 : 0.552 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.3 mg/ml ; 0.00622 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.356 mg/ml ; 0.00171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 205672-25-9 ]

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 [ 205672-25-9 ]

* 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 [ 205672-25-9 ]

[ 205672-25-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 205672-25-9 ]
  • [ 151169-74-3 ]
  • [ 212779-33-4 ]
YieldReaction ConditionsOperation in experiment
48.6% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; acetonitrile; at 100℃; for 6h; A suspension of 3-bromo-6-chloropyrazin-2-amine 1 (5g, 24mmol), (2,3-dichlophenyl)boronic acid 6 (5.5g, 28.8mmol), potassium carbonate (9.95g, 72mmol), and PdCl2(dppf) DCM adduct (1.175g, 1.44mmol) in MeCN:H20 (5:1, 90mL, degassed) was stirred for 6h at 100C and then cooled to room temperature, the reaction was filtered and filtrates were concentrated under reduced pressure, the resulting residue was purified by flash column chromatography (petroleum ether: ethyl acetate=5:1) to give 6-chloro-3-(2,3-dichlorophenyl)pyrazin-2-amine 7 as a yellow compound (3.2g, 11.66mmol, 48.6% yield). 1H NMR (400MHz, CDCl3) δ 7.41 (dd, J=8.0, 1.7Hz, 1H), 7.31 (s, 1H), 7.29 (s, 1H), 7.22 (dd, J=8.2, 1.7Hz, 1H), 5.21 (s, 2H).
48.6% With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In water; acetonitrile; at 100℃; for 6h; A suspension of 3-bromo-6-chloropyrazin-2-amine 1 (5g, 24mmol), (2,3-dichlophenyl)boronic acid 6 (5.5g, 28.8mmol), potassium carbonate (9.95g, 72mmol), and PdCl2(dppf) DCM adduct (1.175g, 1.44mmol) in MeCN:H20 (5:1, 90mL, degassed) was stirred for 6h at 100C and then cooled to room temperature, the reaction was filtered and filtrates were concentrated under reduced pressure, the resulting residue was purified by flash column chromatography (petroleum ether: ethyl acetate=5:1) to give 6-chloro-3-(2,3-dichlorophenyl)pyrazin-2-amine 7 as a yellow compound (3.2g, 11.66mmol, 48.6% yield). 1H NMR (400MHz, CDCl3) δ 7.41 (dd, J=8.0, 1.7Hz, 1H), 7.31 (s, 1H), 7.29 (s, 1H), 7.22 (dd, J=8.2, 1.7Hz, 1H), 5.21 (s, 2H).
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