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[ CAS No. 14381-51-2 ] {[proInfo.proName]}

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Chemical Structure| 14381-51-2
Chemical Structure| 14381-51-2
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Clara Stuedemann ;

Abstract: Crystal engineering allows researchers to predict and modulate the behavior of molecules leading to improvement of physical properties without changing the intrinsic structure of the molecules. Recent methods of synthesis in the solid state use mechanochemistry to promote the self-assembly of cocrystals. Advantages of solid-state synthesis include meeting several of the 12 principles of green chemistry. Most notably, solid-state synthesis reduces derivatives, minimizes waste, and uses minimal solvent. This thesis work describes two sets of results. The first project involves three cocrystals of the anticancer agent 5-fluorouracil (5-fu): (5-fu)·(3,3’-bpe), (5-fu)·(4,4’-bpe), and a new polymorph of 2(5-fu)·(2,2’-bpe). We explored possible solvent effects on the two forms of 2(5-fu)·(2,2’-bpe) and report that methanol, 1:1 methanol:ethanol, acetonitrile and ethyl acetate yielded the previously reported form I while ethanol, hexane, isopropyl, and chloroform resulted in form II. Water is also reported as a unique solvent as it produced a mixture of both forms. In the second part of this thesis, we describe the discovery of three novel cocrystals, (3CC)·(2,2’-bpe) and 3(3CC)·2.5(2,2’-bpe) using 3-chlorocatechol (3CC); and 3-bromocatechol (3BC), (3BC)·(2,2’-bpe) as unsymmetrical templates for potential [2+2] photocycloadditions in the solid state. The products were analyzed using powder and single X-ray diffraction (PXRD and SCXRD)

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Product Details of [ 14381-51-2 ]

CAS No. :14381-51-2 MDL No. :MFCD00869768
Formula : C6H5BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JPBDMIWPTFDFEU-UHFFFAOYSA-N
M.W : 189.01 Pubchem ID :26659
Synonyms :

Calculated chemistry of [ 14381-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 38.19
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.207 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.301 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.5 mg/ml ; 0.00793 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 14381-51-2 ]

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 [ 14381-51-2 ]

* 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 [ 14381-51-2 ]

[ 14381-51-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 95-56-7 ]
  • [ 14381-51-2 ]
  • 2
  • [ 14381-51-2 ]
  • 3-((E)-11-Mercapto-undec-2-enyl)-benzene-1,2-diol [ No CAS ]
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