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[ CAS No. 1555708-89-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1555708-89-8
Chemical Structure| 1555708-89-8
Chemical Structure| 1555708-89-8
Structure of 1555708-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1555708-89-8 ]

CAS No. :1555708-89-8 MDL No. :MFCD31555865
Formula : C12H13BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LHYBWCQOBNAJJF-UHFFFAOYSA-N
M.W : 285.13 Pubchem ID :53418816
Synonyms :

Calculated chemistry of [ 1555708-89-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.36
TPSA : 46.53 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.356 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.839 mg/ml ; 0.00294 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0695 mg/ml ; 0.000244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.65

Safety of [ 1555708-89-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1555708-89-8 ]

* 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 [ 1555708-89-8 ]

[ 1555708-89-8 ] Synthesis Path-Downstream   1~13

  • 6
  • [ 1555708-89-8 ]
  • [ 1451085-14-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale
  • 7
  • [ 1555708-89-8 ]
  • [ 1451085-16-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C
  • 8
  • [ 1555708-89-8 ]
  • [ 1451085-18-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C
  • 9
  • [ 1555708-89-8 ]
  • [ 1451085-20-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C 8: hydrogenchloride / tetrahydrofuran; water / 2 h / Reflux
  • 10
  • [ 1555708-89-8 ]
  • [ 1451085-22-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C 8: hydrogenchloride / tetrahydrofuran; water / 2 h / Reflux 9: N-iodo-succinimide / N,N-dimethyl-formamide / 3 h / 90 °C
  • 11
  • [ 1555708-89-8 ]
  • [ 1451085-24-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C 8: hydrogenchloride / tetrahydrofuran; water / 2 h / Reflux 9: N-iodo-succinimide / N,N-dimethyl-formamide / 3 h / 90 °C 10: ethylmagnesium bromide / tetrahydrofuran / 1 h / -40 °C / Inert atmosphere
  • 12
  • [ 1555708-89-8 ]
  • [ 1451085-30-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 11 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C 8: hydrogenchloride / tetrahydrofuran; water / 2 h / Reflux 9: N-iodo-succinimide / N,N-dimethyl-formamide / 3 h / 90 °C 10: ethylmagnesium bromide / tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 11: bis-triphenylphosphine-palladium(II) chloride; 1,1,1,3,3,3-hexamethyl-disilazane / N,N-dimethyl-formamide / 2 h / 60 °C / 1520.1 Torr
  • 13
  • [ 1555708-89-8 ]
  • [ 1451081-49-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 12 steps 1: trifluoroacetic acid; triethylsilane / 0.5 h / 20 °C / Large scale 2: water; sodium hydroxide / methanol / 3 h / 80 °C / Large scale 3: PPA / 3 h / 120 °C / Large scale 4: hydroxylamine hydrochloride; potassium hydroxide / tetrahydrofuran; methanol / 2.5 h / 80 °C 5: thionyl chloride / 1,4-dioxane / 6 h / 65 °C / Large scale 6: N-ethyl-N,N-diisopropylamine; phosphorus pentachloride / toluene / 5 h / 85 °C 7: <i>tert</i>-butyl alcohol / 5 h / 85 °C 8: hydrogenchloride / tetrahydrofuran; water / 2 h / Reflux 9: N-iodo-succinimide / N,N-dimethyl-formamide / 3 h / 90 °C 10: ethylmagnesium bromide / tetrahydrofuran / 1 h / -40 °C / Inert atmosphere 11: bis-triphenylphosphine-palladium(II) chloride; 1,1,1,3,3,3-hexamethyl-disilazane / N,N-dimethyl-formamide / 2 h / 60 °C / 1520.1 Torr 12: bis-triphenylphosphine-palladium(II) chloride; triethylamine; copper(l) iodide / N,N-dimethyl-formamide; acetonitrile / 80 °C / Sealed tube; Inert atmosphere
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