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[ CAS No. 179897-89-3 ] {[proInfo.proName]}

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Chemical Structure| 179897-89-3
Chemical Structure| 179897-89-3
Structure of 179897-89-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 179897-89-3 ]

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Product Details of [ 179897-89-3 ]

CAS No. :179897-89-3 MDL No. :MFCD00143424
Formula : C7H3BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :GYCNHFWRPJXTSB-UHFFFAOYSA-N
M.W : 200.01 Pubchem ID :2724900
Synonyms :

Calculated chemistry of [ 179897-89-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.81
TPSA : 23.79 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.176 mg/ml ; 0.000881 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.535 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0481 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 179897-89-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 179897-89-3 ]

* 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 [ 179897-89-3 ]

[ 179897-89-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 179897-89-3 ]
  • [ 73183-34-3 ]
  • [ 775351-57-0 ]
YieldReaction ConditionsOperation in experiment
81% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; dichloromethane; N,N-dimethyl-formamide; at 100.0℃;Sealed tube; 2-Fluoro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile A mixture of 5-Bromo-2-fluoro-benzonitrile (1000.00 mg; 5.00 mmol; 1.00 eq.), 4,4,5,5,4',4',5',5'-Octamethyl-[2,2']bi[[1,3,2]dioxaborolanyl] (1396.61 mg; 5.50 mmol; 1.10 eq.), potassium acetate (1472.07 mg; 15.00 mmol; 3.00 eq.) in dioxane (10 mL) and DMf (1 mL) was degassed, then [1,1']-bis(diphenyl phosphino) ferrocene]dichloropalladium(II), complex with dichloromethane(1:) (366.85 mg; 0.50 mmol; 0.10 eq.) was added and the sealed vial was heated at 100 C. for overnight. The reaction mixture was cooled and filtered through a pad of Celite. The solvent was removed and the crude product was purified through flash chromatography on silica gel (EtOAc:hexanes from 0% to 5%) to obtain 2-Fluoro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile (1.0 g, 81%)
72% With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 100.0℃;Inert atmosphere; 6(pinacolato)diboron (1.9 g, 7.48 mmol), and KOAc (1.47 g, 14.98 mmol) in 1,4- dioxane (10.0 mL) that was degassed with argon for 10 min was added PdCl2(dppf) (10 mg, 0.014 mmol). The reaction mixture was heated to 100 0C overnight. The reaction mixture was filtered through Celite 521 and rinsed through with EtOAc (10 mL). The filtrate was concentrated in vacuo and treated with CH2Cl2 (10 mL) and water (10 mL). The layers were separated, and the aqueous layer was extracted with CH2Cl2 (5 mL). The combined organic layers were washed with brine (5 mL), dried over Na2SO4, filtered, and concentrated in vacuo onto Isolute. Purification via flash column chromatography (0- 20% EtOAc/hexanes) afforded the title compound (1.03 g, 72%). LC-MS m/z 248 (M+H)+, 1.15 min (ret time).
  • 2
  • [ 67-56-1 ]
  • [ 179897-89-3 ]
  • [ 144649-99-0 ]
  • 3
  • [ 1209780-71-1 ]
  • [ 179897-89-3 ]
  • tert-butyl 4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a mixture of NaH (8.35 g, 208.0 mmol, 60.0% purity, 1.1 eq) in DMF (225 mL) was added a solution of compound Z9 (45.0 g, 190.0 mmol, 1 eq) in DMF (90 mL) at 0 C and the mixture was stirred at 0 C for 0.5 h. A solution of compound 1A (37.9 g, 190.0 mmol, 1 eq) in DMF (45 mL) was added dropwise and the mixture was stirred at 25 C for 0.5 h. The reaction mixture was poured into aqueous saturated NH4C1 (500 mL), extracted with ethyl acetate (800 mL x 2). The organic phase was washed with water (300 mL x 2), brine (300 mL), dried over sodium sulfate, filtered and concentrated under vacuum to give a crude product. The crude product was purified by silica gel chromatography (Petroleum ether/Ethyl acetate=10/l, 1/2) to afford compound Z10 (79.0 g, 177.0 mmol, 93.3% yield, 93.5% purity) as an yellow oil. LCMS: RT = 0.994 min, MS[M+Na]+ = 439.0; NMR:, CDC13 400MHz. delta 7.69 (d, / = 3.6 Hz, 1H), 7.65 (dd, J = 3.6, 8.8 Hz, 1H), 6.99 (d, J = 8.8 Hz, 1H), 4.65 (dd, J = 3.2, 6.4 Hz, 1H), 4.38 - 4.13 (m, 1H), 4.05 - 3.84 (m, 1H), 3.76 - 3.51 (m, 1H), 3.48 - 3.22 (m, 1H), 2.14 - 2.05 (m, 2H), 1.48 (s, 9H).
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