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[ CAS No. 109060-66-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 109060-66-4
Chemical Structure| 109060-66-4
Chemical Structure| 109060-66-4
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Product Details of [ 109060-66-4 ]

CAS No. :109060-66-4 MDL No. :MFCD04627325
Formula : C8H6BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :CVVNMXRTDJRCHC-UHFFFAOYSA-N
M.W : 240.06 Pubchem ID :3490544
Synonyms :

Calculated chemistry of [ 109060-66-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.84
TPSA : 64.94 Ų

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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.242 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.436 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0314 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 109060-66-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 109060-66-4 ]

* 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 [ 109060-66-4 ]

[ 109060-66-4 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 141-97-9 ]
  • [ 109060-66-4 ]
  • [ 28004-33-3 ]
YieldReaction ConditionsOperation in experiment
at 180℃;
  • 2
  • [ 103-71-9 ]
  • [ 109060-66-4 ]
  • [ 6694-46-8 ]
  • 3
  • [ 103-71-9 ]
  • [ 109060-66-4 ]
  • [ 6783-25-1 ]
YieldReaction ConditionsOperation in experiment
With pyridine
  • 4
  • [ 420-04-2 ]
  • [ 109060-66-4 ]
  • [ 25433-41-4 ]
YieldReaction ConditionsOperation in experiment
at 170℃;
YieldReaction ConditionsOperation in experiment
Rk. mit 1 Mol Phenylisocyanat zu N-<5-m-Bromphenyl-1,3,4-oxdiazolyl-(2)>-N'-phenyl-harnstoff (1);
Rk. mit 3.5 Mol Phenylisocyanat zu 1-<5-m-Bromphenyl-1,3,4-oxdiazolyl-(2)>-3-phenyl-uretdion (2);
  • 8
  • [ 109060-66-4 ]
  • [ 28004-20-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: 180 - 200 °C
  • 9
  • [ 3132-99-8 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium acetate / water 2: lithium perchlorate; acetic acid / 5 h / 20 °C / Electrolysis
Multi-step reaction with 2 steps 1: sodium acetate 2: chloroamine-T / ethanol / 3 h / Reflux
  • 12
  • [ 1711-09-7 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 2: potassium iodide; sodium hydroxide; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / isopropyl alcohol; water; acetonitrile / 1 h / 0 - 4 °C
  • 13
  • [ 126651-84-1 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
48% With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; potassium iodide; sodium hydroxide In water; isopropyl alcohol; acetonitrile at 0 - 4℃; for 1h;
  • 14
  • [ 106782-33-6 ]
  • [ 109060-66-4 ]
  • 2-(4-hydroxy-3-benzoylbenzamido)-5-(3-bromophenyl)-1,3,4-oxadiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% Stage #1: 3-benzoyl-4-hydroxybenzoic acid With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In dimethyl sulfoxide at 20℃; for 0.333333h; Stage #2: 2-amino-5-(m-bromophenyl)-1,3,4-oxadiazole In dimethyl sulfoxide at 20℃;
  • 15
  • [ 109060-66-4 ]
  • [ 535-80-8 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑3‑chlorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In dichloromethane at 0 - 20℃; for 1h; General procedure for preparation of amides 9a-9h General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 °Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 16
  • [ 456-22-4 ]
  • [ 109060-66-4 ]
  • [ 879184-33-5 ]
YieldReaction ConditionsOperation in experiment
83% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In dichloromethane at 0 - 20℃; for 1h; General procedure for preparation of amides 9a-9h General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 °Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 17
  • [ 51-44-5 ]
  • [ 109060-66-4 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑3,4‑dichlorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In dichloromethane at 0 - 20℃; for 1h; General procedure for preparation of amides 9a-9h General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 °Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 18
  • [ 455-86-7 ]
  • [ 109060-66-4 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑3,4‑difluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; at 0 - 20℃; for 1h; General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 19
  • [ 1737-36-6 ]
  • [ 109060-66-4 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑4‑chloro‑3‑(trifluoromethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; at 0 - 20℃; for 1h; General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 20
  • [ 146328-87-2 ]
  • [ 109060-66-4 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑5‑cyano‑2‑fluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In dichloromethane at 0 - 20℃; for 1h; General procedure for preparation of amides 9a-9h General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 °Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 21
  • [ 446-17-3 ]
  • [ 109060-66-4 ]
  • N‑[5‑(3‑bromophenyl)‑1,3,4‑oxadiazol‑2‑yl]‑2,4,5‑trifluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine; In dichloromethane; at 0 - 20℃; for 1h; General procedure: To a stirred suspension of corresponding acid (1.1 equiv.)in 10 cm3 dichloromethane, 100 mg aminooxadiazole 8a(0.42 mmol, 1 equiv.) and 116 mm3 Et3N(0.83 mmol, 2equiv.) were added followed by addition of 291.6 mg T3P(50% in dichloromethane, 0.46 mmol, 1.1 equiv.) at 0 Cthen allowed to warm to room temperature. The suspensionwas cleared up and the product was precipitated after1 h. The precipitate was filtered off, washed with 100 cm3dichloromethane, 100 cm3 sodium hydrogen carbonate, and200 cm3 water to afford the corresponding amides 9 in a highyield and purity after recrystallizing from methanol. In caseof amides 9c, 9f and 9g no precipitation formed after theaddition of T3P; the reaction was stirred at room temperatureovernight until a complete consumption of the respectiveaniline was detected by TLC. The reaction mixture waspoured on a saturated sodium hydrogen carbonate solutionand extracted with ethyl acetate (3 × 50 cm3). The organic layer was combined and washed with water then dried overmagnesium sulphate. The solvent was evaporated and thecrude product was purified by column chromatography usingmixture of dichloromethane and ethyl acetate (8:2) as an eluentto afford the corresponding amide derivatives.
  • 22
  • [ 24398-88-7 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hydrazine hydrate / ethanol / 1 h / 20 °C 2: sodium hydrogencarbonate / methanol / 18 h / 20 °C
  • 23
  • [ 506-68-3 ]
  • [ 39115-96-3 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydrogencarbonate In methanol at 20℃; for 18h;
  • 24
  • [ 109060-66-4 ]
  • N-(5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl)-2-(2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxo-4H-chromen-3-yloxy)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 12 h / 20 °C 2: potassium carbonate; potassium iodide / acetone / 12 h / Reflux
  • 25
  • [ 109060-66-4 ]
  • 2-[5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-3-yl]oxy}-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 12 h / 20 °C 2: potassium carbonate; potassium iodide / acetone / 12 h / Reflux
  • 26
  • [ 79-04-9 ]
  • [ 109060-66-4 ]
  • C10H7BrClN3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide at 20℃; for 12h;
  • 27
  • [ 3132-99-8 ]
  • [ 563-41-7 ]
  • [ 109060-66-4 ]
YieldReaction ConditionsOperation in experiment
With iodine; sodium acetate; potassium carbonate In 1,4-dioxane; methanol; water at 85℃; for 5h;
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