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[ CAS No. 957187-27-8 ] {[proInfo.proName]}

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Chemical Structure| 957187-27-8
Chemical Structure| 957187-27-8
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Quality Control of [ 957187-27-8 ]

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Product Details of [ 957187-27-8 ]

CAS No. :957187-27-8 MDL No. :MFCD12828062
Formula : C7H4BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMPPBTNPACXNDI-UHFFFAOYSA-N
M.W : 231.48 Pubchem ID :26370038
Synonyms :

Calculated chemistry of [ 957187-27-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.9
TPSA : 17.3 ?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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.035 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.179 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0636 mg/ml ; 0.000275 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 957187-27-8 ]

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

Application In Synthesis of [ 957187-27-8 ]

* 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 [ 957187-27-8 ]

[ 957187-27-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 107-20-0 ]
  • [ 26163-03-1 ]
  • [ 957187-27-8 ]
YieldReaction ConditionsOperation in experiment
89% In ethanol; water; at 50.0℃; A mixture of 3-bromo-5-chloropyridin-2-amine (10 g, 49 mmol) and chloroacetaldehyde (50% in H2O, 12 mL, 98 mmol) in ethanol (100 mL) was heated at 50 C. overnight. It was then cooled to room temperature and concentrated. Acetone (30 mL) was added to the residue and the resulting mixture was stirred rapidly for 2 h. The resulting solid was collected through filtration and dried to afford 101a as a yellow solid (10.0 g, 89%). MS: [M+H]+231. 1H NMR (500 MHz, DMSO) delta 9.20 (s, 1H), 8.33 (s, 1H), 8.29 (s, 1H), 8.09 (s, 1H)
55.2% In ethanol; for 3.0h;Reflux; Example 39 2'-amino-6-(6-chloroimidazo[ 1 ,2-a]pyridin-8-yl)- 1 ',2,2-trimethylspiro[chroman-4,4'- imidazol]-5'(l'H)-oneStep A: 3-Bromo-5-chloro-2-pyridinamine (487 mg, 2.35 mmol) was diluted with ethanol (4 mL), followed by the addition of 2-chloroacetaldehyde (614 , 4.69 mmol). The reaction was heated at reflux for 3 hours. The reaction was cooled and loaded onto silica gel eluting with 10-50% ethyl acetate/hexanes to yield 8-bromo-6-chloroimidazo[l,2-a]pyridine (300 mg, 1.30 mmol, 55.2% yield).Step B: 2'-Amino-r,2,2-trimethyl-6-(4,4,5,5-tetramethyl
  • 2
  • [ 957187-27-8 ]
  • [ 1311265-24-3 ]
  • [ 1311260-89-5 ]
YieldReaction ConditionsOperation in experiment
34% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 85.0℃; for 12.0h;Sealed tube; Step B: 2'-Amino-r,2,2-trimethyl-6-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)spiro[chroman-4,4'- imidazol]-5'(l'H)-one (50 mg, 0.13 mmol; see Example 103, Step A) and 8-bromo-6-chloroimidazo[l,2- ajpyridine (60 mg, 0.26 mmol) were diluted with dioxane (1 mL), followed by the addition of Pd(PPh3)4 (7.5 mg, 0.0065 mmol) and Na2C03 (324 mu, 0.65 mmol). The reaction was sealed, heated to 85C and stirred for 12 hours. The reaction was loaded directly onto silica gel and eluted with 1-10% methanol/DCM (1% Nu?OmicronEta) to afford 2'-amino-6-(6-chloroimidazo[l,2-a]pyridin-8-yl)-l',2,2- trimethylspiro[chroman-4,4'-imidazol]-5'(rH)-one (18 mg, 0.044 mmol, 34% yield), m/z (APCI-pos) M+l = 410.2
  • 3
  • [ 957187-27-8 ]
  • [ 1433822-29-7 ]
  • [ 1433821-33-0 ]
YieldReaction ConditionsOperation in experiment
66% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100.0℃; A 50-mL round-bottomed flask equipped with a reflux condenser was charged with <strong>[957187-27-8]8-bromo-6-chloroimidazo[1,2-a]pyridine</strong> 101a (264 mg, 1.14 mmol), 5-(4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-amine (328 mg, 1.14 mmol), Pd2(dba)3 (102 mg, 0.11 mmol), Xantphos (63 mg, 0.11 mmol), Cs2CO3 (3.58 g, 11.0 mmol), dioxane (20 mL). After three cycles of vacuum/argon flush, the mixture was heated at 100 C. overnight. It was then filtered and the filtrate was evaporated under reduced pressure. The residue was purified by silica-gel column chromatography eluting with 1:50 methanol/dichloromethane to afford 121a as an orange solid (290 mg, 66%). MS-ESI: [M+H]+385.1
  • 4
  • [ 957187-27-8 ]
  • [ 1433820-14-4 ]
  • 5
  • [ 957187-27-8 ]
  • [ 1433820-69-9 ]
  • 6
  • [ 957187-27-8 ]
  • [ 1433819-73-8 ]
  • 7
  • [ 957187-27-8 ]
  • [ 1433821-28-3 ]
  • 8
  • [ 957187-27-8 ]
  • [ 1433821-33-0 ]
  • 9
  • [ 957187-27-8 ]
  • [ 1433819-80-7 ]
  • 10
  • [ 571189-49-6 ]
  • [ 957187-27-8 ]
  • [ 1433820-91-7 ]
YieldReaction ConditionsOperation in experiment
44% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100.0℃; for 12.0h;Inert atmosphere; A mixture of 101a (2.3 g, 10 mmol), 5-(4-methylpiperazin-1-yl)pyridin-2-amine (1.9 g, 10 mmol), XantPhos (576 mg, 1.0 mmol), Pd2(dba)3 (915 mg, 1.0 mmol) and Cs2CO3 (6.5 g, 20 mmol) in dioxane (50 mL) was heated at 100 C. for 12 h under nitrogen. It was then filtered and evaporated in vacuo. The residue was purified by silica-gel column eluting with 1:1 ethyl acetate/petroleum ether to afford 101b as a green solid (1.5 g, 44%). MS: (M+H)+343.
  • 11
  • [ 571188-59-5 ]
  • [ 957187-27-8 ]
  • [ 1433821-24-9 ]
YieldReaction ConditionsOperation in experiment
78% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100.0℃; for 5.0h;Inert atmosphere; A 250-mL single-neck round-bottomed flask equipped with a magnetic stirrer and reflux condenser was charged with 1,4-dioxane (60 mL), tert-butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate (1.5 g, 5.39 mmol), <strong>[957187-27-8]8-bromo-6-chloroimidazo[1,2-a]pyridine</strong> 101a (3.7 g, 16.18 mmol), and cesium carbonate (3.52 g, 10.79 mmol). XantPhos (312 mg, 0.539 mmol) and Pd2(dba)3 (494 mg, 0.539 mmol) were added, and the reaction mixture was heated at 100 C. for 5 h under nitrogen. After this time the reaction was cooled to room temperature. The mixture was filtered and the filtrate was concentrated under reduced pressure. The residue was purified on flash column eluting with 100:1 CH2Cl2/MeOH to afford 102a (1.8 g, 78%). MS: [M+H]+429.
  • 12
  • [ 288-13-1 ]
  • [ 957187-27-8 ]
  • 8-bromo-6-chloro-3-(1H-pyrazol-1-yl)imidazo[1,2-a]pyridine [ No CAS ]
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