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[ CAS No. 888041-37-0 ] {[proInfo.proName]}

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Chemical Structure| 888041-37-0
Chemical Structure| 888041-37-0
Structure of 888041-37-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 888041-37-0 ]

CAS No. :888041-37-0 MDL No. :MFCD22571695
Formula : C18H10Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :BPGPBYGXGRDFQG-UHFFFAOYSA-N
M.W : 386.08 Pubchem ID :16122224
Synonyms :

Calculated chemistry of [ 888041-37-0 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.36
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.47
Log Po/w (XLOGP3) : 6.26
Log Po/w (WLOGP) : 6.67
Log Po/w (MLOGP) : 6.27
Log Po/w (SILICOS-IT) : 6.37
Consensus Log Po/w : 5.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.84
Solubility : 0.0000554 mg/ml ; 0.000000143 mol/l
Class : Poorly soluble
Log S (Ali) : -6.05
Solubility : 0.000346 mg/ml ; 0.000000897 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.06
Solubility : 0.000000335 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.66

Safety of [ 888041-37-0 ]

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 [ 888041-37-0 ]

* 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 [ 888041-37-0 ]

[ 888041-37-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 888041-37-0 ]
  • [ 908350-80-1 ]
  • [ 2804043-86-3 ]
YieldReaction ConditionsOperation in experiment
44% With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In ethanol; toluene for 12h; Reflux; 16 Synthesis of intermediate (29) Intermediate (26) 10.0 g (35.6 mmol), 2,7-dibromotriphenylene 13.7 g (35.6 mmol), Pd(PPh3)4 2.1 g (1.8 mmol), 2 M K2CO3 35.6 mL (210.9 mmol), toluene 178 mL and ethanol 89 mL of the mixture was stirred at reflux for 12 h. After the reaction mixture was cooled to room temperature, the solvent was removed, water was added, the organic layer was separated, dried over anhydrous magnesium sulfate, and the obtained compound was purified by silica gel column chromatography to obtain a yellow solid compound (Intermediate (29) 7.2 g (yield) : 44.0%) was obtained.
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