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[ CAS No. 2050-47-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2050-47-7
Chemical Structure| 2050-47-7
Structure of 2050-47-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2050-47-7 ]

CAS No. :2050-47-7 MDL No. :MFCD00000095
Formula : C12H8Br2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :YAWIAFUBXXPJMQ-UHFFFAOYSA-N
M.W : 328.00 Pubchem ID :16305
Synonyms :

Calculated chemistry of [ 2050-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.36
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 5.0
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 4.38
Consensus Log Po/w : 4.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.92
Solubility : 0.00397 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble
Log S (Ali) : -4.0
Solubility : 0.0328 mg/ml ; 0.0001 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.33
Solubility : 0.000152 mg/ml ; 0.000000465 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 2050-47-7 ]

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

Application In Synthesis of [ 2050-47-7 ]

* 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 [ 2050-47-7 ]

[ 2050-47-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2050-47-7 ]
  • [ 13321-74-9 ]
  • bis(2',5'-dimethoxy-4'-methylbiphenyl-4-yl) ether [ No CAS ]
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