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[ CAS No. 38603-09-7 ] {[proInfo.proName]}

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Chemical Structure| 38603-09-7
Chemical Structure| 38603-09-7
Structure of 38603-09-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 38603-09-7 ]

CAS No. :38603-09-7 MDL No. :MFCD00093270
Formula : C7H6Br2O Boiling Point : -
Linear Structure Formula :- InChI Key :BMZVDHQOAJUZJL-UHFFFAOYSA-N
M.W : 265.93 Pubchem ID :181584
Synonyms :

Calculated chemistry of [ 38603-09-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.33
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.28
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.3
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 3.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.031 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.189 mg/ml ; 0.00071 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0156 mg/ml ; 0.0000587 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.36

Safety of [ 38603-09-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38603-09-7 ]

* 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 [ 38603-09-7 ]

[ 38603-09-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 608-21-9 ]
  • [ 124-41-4 ]
  • [ 38603-09-7 ]
  • [ 95970-22-2 ]
  • 2
  • [ 3337-62-0 ]
  • [ 38603-09-7 ]
  • 3
  • [ 707-34-6 ]
  • [ 38603-09-7 ]
  • 1,3,5-tris(3,5-dibromo-4-methoxyphenyl)adamantane [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% A 250 ml three-necked flask equipped with a condenser was charged with 3.7 g (10 mmol) of <strong>[707-34-6]1,3,5-tribromoadamantane</strong>, 16.0 g of 1,3-dibromo-2-methoxybenzene (60.0 mmol) and30 ml of 1,2-dichloroethane,Condenser duct from the upper end connected to an inverted funnel 30% NaOH aqueous solution,To absorb the HBr produced by the reaction.At 0 ice water bath,1.0 g (ie, 4.0 mmol) of AlBr3 was added to the reaction system,Continue stirring in the ice water bath for half an hour,Then gradually returned to room temperature,The reaction system was heated in an oil bath to 60 C for 5 hours,The reaction solution was cooled to room temperature,Pour into 100 mL of acidic ice water and stir for 1 h.After the ice has completely melted, 100 ml of methylene chloride is added to the mixture for extraction. The organic layer is washed with water until neutral, washed with saturated brine, dried over anhydrous sodium sulfate, filtered and the filtrate is concentrated. The mixture is then recrystallized from a mixed solution of ethyl acetate and methanol ,6.58 g of a white solid was obtained in a yield of 71%.
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