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[ CAS No. 845866-78-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 845866-78-6
Chemical Structure| 845866-78-6
Chemical Structure| 845866-78-6
Structure of 845866-78-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 845866-78-6 ]

CAS No. :845866-78-6 MDL No. :MFCD06657955
Formula : C7H3BrF3IO Boiling Point : -
Linear Structure Formula :- InChI Key :SJEYHNDEVIRTLB-UHFFFAOYSA-N
M.W : 366.90 Pubchem ID :2761169
Synonyms :

Calculated chemistry of [ 845866-78-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.54
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 5.21
Log Po/w (MLOGP) : 3.87
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 4.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.12
Solubility : 0.00277 mg/ml ; 0.00000756 mol/l
Class : Moderately soluble
Log S (Ali) : -4.35
Solubility : 0.0163 mg/ml ; 0.0000444 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.00616 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.31

Safety of [ 845866-78-6 ]

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 [ 845866-78-6 ]

* 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 [ 845866-78-6 ]

[ 845866-78-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 56622-54-9 ]
  • [ 845866-78-6 ]
  • [ 13939-06-5 ]
  • [ 1186519-07-2 ]
YieldReaction ConditionsOperation in experiment
With 1,8-diazabicyclo[5.4.0]undec-7-ene;palladium diacetate; In 1,4-dioxane; at 120.0℃; for 0.333333h;Sealed tube; Microwave irradiation; A 5 mL microwave vial was charged with l-bromo-3-iodo-5-(trifluoromethoxy)benzene(98 mg, 0.27 mmol), <strong>[56622-54-9](6-methylpyridin-3-yl)methanamine</strong> (50 mg, 0.41 mmol), molybdenum hexacarbonyl (160 mg, 0.61 mmol), palladium acetate (8 mg, 0.036 mmol), l,8-diazabicyclo[5.4.0]undec- 7-ene (120 mg, 0.79 mmol), and 1,4-dioxane (2 mL). The vial was sealed under nitrogen and the reaction was subjected to microwave irradiation at 120 0C for 20 minutes. After cooling, the mixture was purified via flash chromatography to afford the desired product as a white solid. LC-MS: 391.2 [M+l]+; 1H NMR (CDCl3, 400 MHz): 8.43 (d, J = 2.1 Hz, IH), 7.85 (t, J = 1.5 Hz, IH), 7.63-7.61 (m, 2H), 7.52 (s, IH), 7.16 (d, J = 8.0 Hz, IH), 6.74 (br, IH), 4.60 (d, J = 5.8 Hz, 2H), 2.55 (s, 3H).
  • 2
  • [ 1514-87-0 ]
  • [ 845866-78-6 ]
  • C8H3BrF6O [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With potassium fluoride; copper(l) iodide; In N,N-dimethyl-formamide; at 120.0℃; for 18.0h;Inert atmosphere; Sealed tube; Example A51 a) Preparation of intermediate Chloro-difluoro-acetic acid methyl ester (1.38 mL, 13.082 mmol) was added to a stirred mixture of l-bromo-3-iodo-5-trifluoromethoxybenzene (2 g, 5.451 mmol), potassium fluoride (380 mg, 6.541 mmol) and copper iodide (1.38 g, 6.541 mmol) in DMF (20 mL) in a sealed tube and under N2 atmosphere. The mixture was stirred at 120 C for 18 h, then it was diluted with water and extracted with Et20. The organic layer was separated, dried over MgSC^, filtered and the solvents evaporated in vacuo. The crude product was purified by flash column chromatography (silica; pentane). The desired fractions were collected and concentrated in vacuo (200 mbar) to yield a colourless oil (1.41 g, 83%, volatile compound).
  • 3
  • [ 845866-78-6 ]
  • C9H4F6O3 [ No CAS ]
  • 4
  • [ 845866-78-6 ]
  • [ 7390-62-7 ]
  • 8-((3-bromo-5-(trifluoromethoxy)phenyl)thio)-9H-purin-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
41% With copper(l) iodide; 2.9-dimethyl-1,10-phenanthroline; sodium t-butanolate; In N,N-dimethyl-formamide; at 100.0℃;Inert atmosphere; Sealed tube; General procedure: 8-Mercaptoadenine (3.6 mmol), neocuproine hydrate (0.36 mmol), Cul (0.36 mmol), NaO-?-Bu (7.2 mmol), respective aryl iodide (10.8 mmol), and anhydrous DMF (24 mL) were taken in a round bottom flask flushed with nitrogen. The flask was sealed with Teflon tape, heated at 1 10 C, and magnetically stirred for 24-36 h under nitrogen. Solvent was removed under reduced pressure and the resulting residue was chromatographed (CH2Cl2:MeOH:AcOH, 20: 1 :0.5). [0223] 8-((3-Bromo-5-(trifluoromethoxy)phenyl)thio)-9H-purin-6-amine (2h). Obtained by method A as a light yellow solid in 41 % yield. MS (ESI): m/z 407.8 [M + H]+.
  • 5
  • [ 56622-54-9 ]
  • [ 845866-78-6 ]
  • [ 1186516-68-6 ]
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