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[ CAS No. 28320-32-3 ] {[proInfo.proName]}

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Chemical Structure| 28320-32-3
Chemical Structure| 28320-32-3
Structure of 28320-32-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28320-32-3 ]

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Product Citations

Product Citations

Deem, Madeleine C. ; Hein, Jason E. ; DOI: PubMed ID:

Abstract: Online HPLC reaction progress monitoring provides detailed data-rich profiles; however, extracting kinetic information requires UV-visible response factors to determine concentrations from peak areas. If the reaction's overall mass balance is known and some anal. trend for all relevant species can be recorded, it is possible to estimate the absolute response factors of all species using a system of linear equations. We delineate a method using the Microsoft Solver plug-in to convert time course profiles to reagent concentrations without anal. standards

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Product Details of [ 28320-32-3 ]

CAS No. :28320-32-3 MDL No. :MFCD00099471
Formula : C15H12Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :LONBOJIXBFUBKQ-UHFFFAOYSA-N
M.W : 352.06 Pubchem ID :12123876
Synonyms :

Calculated chemistry of [ 28320-32-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.79
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.45
Log Po/w (XLOGP3) : 5.8
Log Po/w (WLOGP) : 5.52
Log Po/w (MLOGP) : 5.54
Log Po/w (SILICOS-IT) : 5.81
Consensus Log Po/w : 5.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.2
Solubility : 0.000223 mg/ml ; 0.000000632 mol/l
Class : Poorly soluble
Log S (Ali) : -5.57
Solubility : 0.000948 mg/ml ; 0.00000269 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.61
Solubility : 0.0000086 mg/ml ; 0.0000000244 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.43

Safety of [ 28320-32-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28320-32-3 ]

* 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.

  • Upstream synthesis route of [ 28320-32-3 ]
  • Downstream synthetic route of [ 28320-32-3 ]

[ 28320-32-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 28320-32-3 ]
  • [ 1196107-73-9 ]
Reference: [1] Dyes and Pigments, 2014, vol. 100, # 1, p. 104 - 117
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