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[ CAS No. 1221272-77-0 ] {[proInfo.proName]}

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Chemical Structure| 1221272-77-0
Chemical Structure| 1221272-77-0
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Product Details of [ 1221272-77-0 ]

CAS No. :1221272-77-0 MDL No. :MFCD16140200
Formula : C7H3BrF4 Boiling Point : -
Linear Structure Formula :- InChI Key :KAXWWASZWQHCBC-UHFFFAOYSA-N
M.W : 243.00 Pubchem ID :54772273
Synonyms :

Calculated chemistry of [ 1221272-77-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.13
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 5.02
Log Po/w (MLOGP) : 4.78
Log Po/w (SILICOS-IT) : 4.23
Consensus Log Po/w : 3.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0375 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.188 mg/ml ; 0.000775 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.42
Solubility : 0.00922 mg/ml ; 0.0000379 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 1221272-77-0 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1221272-77-0 ]

* 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 [ 1221272-77-0 ]

[ 1221272-77-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 1221272-77-0 ]
  • [ 1448670-11-8 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide In tetrachloromethane
33.6 g With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 6h; Reflux; Inert atmosphere; 1-4 Under a nitrogen atmosphere, 4-bromo-2,6-difluoro- (difluoromethyl) benzene (29.4 g), NBS (21.5 g) and BPO (15 mg) were dissolved in carbon tetrachloride (300 mL), And the mixture was stirred under heating reflux for 6 hours.After the stirring, the reaction solution was allowed to cool, then water was added to separate the solution, the organic layer was separated, and the organic layer was washed with saturated brine.Sodium sulfate was added to the organic layer after washing and dried, the solvent was distilled off under reduced pressure, and the residue was purified by silica gel column chromatography to give 4-bromo-2,6-difluoro- (bromodifluoromethyl) benzene (33 .6 g) as a slightly yellow liquid.
  • 2
  • [ 1221272-77-0 ]
  • [ 511540-64-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C 2.2: 1 h / 110 °C
  • 3
  • [ 1221272-77-0 ]
  • [ 2016777-40-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C 2.2: 1 h / 110 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C
  • 4
  • [ 1221272-77-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C 2.2: 1 h / 110 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C 4.1: toluene-4-sulfonic acid; ethylene glycol / toluene / 3 h / 85 °C
  • 5
  • [ 1221272-77-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C 2.2: 1 h / 110 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C 4.1: toluene-4-sulfonic acid; ethylene glycol / toluene / 3 h / 85 °C 5.1: tetrabutylammomium bromide; formic acid / toluene / 6 h / 80 °C
  • 6
  • [ 1221272-77-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C 2.2: 1 h / 110 °C 3.1: isopropylmagnesium chloride / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C 4.1: toluene-4-sulfonic acid; ethylene glycol / toluene / 3 h / 85 °C 5.1: tetrabutylammomium bromide; formic acid / toluene / 6 h / 80 °C 6.1: dodecatungstophosphoric acid hydrate / toluene / 5 h / 90 °C
  • 7
  • [ 1221272-77-0 ]
  • [ 1300739-43-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C / Reflux 2.2: 1 h / 110 °C
  • 8
  • [ 1221272-77-0 ]
  • [ 1995133-08-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C / Reflux 2.2: 1 h / 110 °C 3.1: TurboGrignard / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C
  • 9
  • [ 1221272-77-0 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N-Bromosuccinimide / tetrachloromethane 2.1: potassium carbonate; tetrabutylammomium bromide / N,N-dimethyl-formamide / 1 h / 60 °C / Reflux 2.2: 1 h / 110 °C 3.1: TurboGrignard / tetrahydrofuran / 1 h / 0 °C 3.2: 0 - 20 °C 4.1: dodecatungstophosphoric acid hydrate / toluene / 5 h / 90 °C
  • 10
  • [ 461-96-1 ]
  • [ 1221272-77-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 2,2,6,6-tetramethyl-piperidine; n-butyllithium 2: toluene-4-sulfonic acid / toluene 3: triethylamine tris(hydrogen fluoride) / dichloromethane
Multi-step reaction with 3 steps 1.1: 2,2,6,6-tetramethyl-piperidine; n-butyllithium / hexane; tetrahydrofuran / 1 h / -65 - 70 °C / Inert atmosphere 1.2: 1 h / -70 - -65 °C / Inert atmosphere 2.1: toluene-4-sulfonic acid / toluene; water / 3 h / 80 °C 3.1: triethylamine tris(hydrogen fluoride); 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / dichloromethane / -60 - 20 °C
  • 11
  • [ 537013-51-7 ]
  • [ 1221272-77-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / toluene 2: triethylamine tris(hydrogen fluoride) / dichloromethane
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid / toluene; water / 3 h / 80 °C 2: triethylamine tris(hydrogen fluoride); 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / dichloromethane / -60 - 20 °C
  • 12
  • [ 894804-84-3 ]
  • [ 1221272-77-0 ]
YieldReaction ConditionsOperation in experiment
With triethylamine tris(hydrogen fluoride) In dichloromethane
29.4 g With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; triethylamine tris(hydrogen fluoride) In dichloromethane at -60 - 20℃; 1-3 2- (4-Bromo-2,6-difluorophenyl) -1,3-dithiane (40.9 g) was dissolved in dichloromethane (160 mL) and cooled to below -60 ° C.To this solution,Triethylamine trihydrofluoride complex (28.3 g) was added at a rate such that the internal temperature did not exceed -50 ° C.,DBH (74.9 g) was then added and the temperature was slowly raised to room temperature.Slowly add 10% aqueous sodium hydroxide solution to separate the organic layer and wash the organic layer with saturated brine.Sodium sulfate was added to the organic layer after washing and dried, the solvent was distilled off under reduced pressure, and the residue was purified by silica gel column chromatography to give 4-bromo-2,6-difluoro- (difluoromethyl) benzene (29. 4 g).
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