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[ CAS No. 58556-75-5 ] {[proInfo.proName]}

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Chemical Structure| 58556-75-5
Chemical Structure| 58556-75-5
Structure of 58556-75-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 58556-75-5 ]

CAS No. :58556-75-5 MDL No. :MFCD00238580
Formula : C10H6Br2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ODJZWBLNJKNOJK-UHFFFAOYSA-N
M.W : 285.96 Pubchem ID :625355
Synonyms :

Calculated chemistry of [ 58556-75-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.35
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.77
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 4.72
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00516 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0582 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.77
Solubility : 0.000483 mg/ml ; 0.00000169 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 58556-75-5 ]

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 [ 58556-75-5 ]

* 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 [ 58556-75-5 ]

[ 58556-75-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 58556-75-5 ]
  • [ 654664-63-8 ]
  • C28H17Br [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); tetrabutylammomium bromide; sodium hydroxide; In water; toluene; at 80℃; for 12h;Inert atmosphere; Under a nitrogen atmosphere, (27.2 g, 100 mmol) of compound 11-6-1 and (28.4 g, 100 mmol) of compound 9-2-1, (6.9 g, 6 mmol) Tetrakis (triphenylphosphonium) palladium, (5.2g, 16mmol) tetrabutylammonium bromide, (4g, 100mmol) sodium hydroxide, (50mL) water and (300mL) toluene were added to a 500mL three-necked flask and heated at 80 C The reaction was stirred for 12 hours. The reaction was completed. Most of the solvent was removed by rotary evaporation, washed with dichloromethane and washed with water 3 times, and the organic liquid was collected and purified by silica gel column. The yield was 75%.
  • 2
  • [ 58556-75-5 ]
  • [ 654664-63-8 ]
  • C35H21BrO [ No CAS ]
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