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[ CAS No. 14753-51-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14753-51-6
Chemical Structure| 14753-51-6
Structure of 14753-51-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 14753-51-6 ]

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Product Details of [ 14753-51-6 ]

CAS No. :14753-51-6 MDL No. :MFCD00192664
Formula : C6H4Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VALXCIRMSIFPFN-UHFFFAOYSA-N
M.W : 267.90 Pubchem ID :280945
Synonyms :

Calculated chemistry of [ 14753-51-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.89
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.071 mg/ml ; 0.000265 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.219 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.299 mg/ml ; 0.00111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.64

Safety of [ 14753-51-6 ]

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

Application In Synthesis of [ 14753-51-6 ]

* 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 [ 14753-51-6 ]

[ 14753-51-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 14753-51-6 ]
  • [ 6995-79-5 ]
  • [ 931-71-5 ]
  • 2
  • [ 14753-51-6 ]
  • [ 152270-00-3 ]
  • 3
  • [ 14753-51-6 ]
  • [ 158690-56-3 ]
  • C20H30Br2N2O6 [ No CAS ]
  • 4
  • [ 875770-32-4 ]
  • [ 14753-51-6 ]
  • C28H40Br2O10 [ No CAS ]
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