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[ CAS No. 108485-07-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 108485-07-0
Chemical Structure| 108485-07-0
Chemical Structure| 108485-07-0
Structure of 108485-07-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108485-07-0 ]

CAS No. :108485-07-0 MDL No. :MFCD03425675
Formula : C8H9BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :HAAKSCUEVFJSTN-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :3335019
Synonyms :

Calculated chemistry of [ 108485-07-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.0
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.36
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.814 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 1.21 mg/ml ; 0.0053 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.119 mg/ml ; 0.000518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 108485-07-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108485-07-0 ]

* 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 [ 108485-07-0 ]

[ 108485-07-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 98434-43-6 ]
  • [ 108485-07-0 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate In benzene
  • 2
  • [ 3303-84-2 ]
  • [ 108485-07-0 ]
  • tert-butyl (3-(2-(3 -bromo-2-methylbenzoyl)hydrazinyl)-3-oxopropyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 18h; 329 N,N-Diisopropylethylamine (380 .iL, 2.18 mmol) was added to a solution of 1-[Bis(dimethylamino)methylenej - 1H- 1,2,3 -triazolo [4,5 -bjpyridinium 3-oxide hexafluorophosphate (830 mg, 2.18 mmol), 3-((tert-butoxycarbonyl)amino)propanoic acid (413 mg, 2.18 mmol) and 3-bromo-2- methylbenzohydrazide (500 mg, 2.18 mmol) in dimethylformamide (3 mL). After 18h the reaction was complete. The reaction was diluted with ethyl acetate (20 mL) and washed with water (3 x 10 mL) and brine (10 mL). The organic phase was dried over sodium sulfate and the solvent was removed underreduced pressure. The residue was subjected to flash chromatography (0-100 % ethyl acetate I hexanes). The fractions containing product were combined and the solvent was removed under reduced pressure, providing tert-butyl (3 -(2-(3 -bromo-2-methylbenzoyl)hydrazinyl)-3 -oxopropyl)carbamate.
  • 3
  • [ 108485-07-0 ]
  • tert-butyl (2-(5-(3-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl)ethyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 18 h 2: p-toluenesulfonyl chloride; triethylamine / dichloromethane / 0.75 h
  • 4
  • [ 108485-07-0 ]
  • tert-butyl (2-(5-(3’-((2-chloro-5-((5-cyanopyridin-3-yl)methoxy)-4-formylphenoxy)methyl)-2,2’-dimethyl-[1,1‘-biphenyl]-3-yl)-1,3,4-oxadiazol-2-yl)ethyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 18 h 2: p-toluenesulfonyl chloride; triethylamine / dichloromethane / 0.75 h 3: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 1 h / 90 °C / Inert atmosphere
  • 5
  • [ 108485-07-0 ]
  • C37H37ClN6O6*2C2HF3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 18 h 2.1: p-toluenesulfonyl chloride; triethylamine / dichloromethane / 0.75 h 3.1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 1 h / 90 °C / Inert atmosphere 4.1: potassium hydroxide / ethanol / 0.08 h 4.2: 0.75 h
  • 6
  • [ 76006-33-2 ]
  • [ 108485-07-0 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate In methanol at 65℃; for 2h; 41 Synthesis of compound 3-A The compound 2-methyl-3-bromobenzoic acid was dissolved in methanol, hydrazine hydrate was added, and the reaction was conducted at 65 degrees Celsius. After two hours, the reaction was monitored. The reaction of the raw materials was complete. The white solid compound 3-A was slurried with petroleum ether.
  • 7
  • [ 108485-07-0 ]
  • C10H13NO2 [ No CAS ]
  • C16H15BrN4O [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 95℃; 41 Synthesis of compound 3-D Compounds 3-A and 3-C were dissolved in ethanol, refluxed at 95 degrees Celsius, and reacted overnight. After the reaction is complete, it is concentrated and column chromatography is used to obtain compound 3-D.
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