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[ CAS No. 88-58-4 ] {[proInfo.proName]}

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Chemical Structure| 88-58-4
Chemical Structure| 88-58-4
Structure of 88-58-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 88-58-4 ]

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Product Citations

Product Citations

Tasnim, Tarannum ; Shafiei, Negin ; Laminack, Katelyn , et al. DOI:

Abstract: While charge-transfer complexes involving halogen-bonding interactions have emerged as an alternative strategy for the photogeneration of carbon radicals, examples using (fluoro)alkyl bromides are limited. This report describes adual catalytic approach for radical generation from α-bromodifluoroesters and amides under visible light irradiation. Mechanistic studies suggest that the reaction proceeds through in-situ bromide displacement using a catalytic iodide salt, generat_x005f_x0002_ing a C–I bond that can be engaged by our halogen-bonding photocatalysis platform.

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Product Details of [ 88-58-4 ]

CAS No. :88-58-4 MDL No. :MFCD00008825
Formula : C14H22O2 Boiling Point : No data available
Linear Structure Formula :C6H2(OH)2(C(CH3)3)2 InChI Key :JZODKRWQWUWGCD-UHFFFAOYSA-N
M.W : 222.32 Pubchem ID :2374
Synonyms :
2,5-Di-tert-butylhydroquinone

Calculated chemistry of [ 88-58-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.03
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.91
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0131 mg/ml ; 0.0000588 mol/l
Class : Moderately soluble
Log S (Ali) : -5.12
Solubility : 0.00168 mg/ml ; 0.00000754 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.047 mg/ml ; 0.000211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.46

Safety of [ 88-58-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P201-P202-P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P308+P313-P333+P313-P391-P405-P501 UN#:3077
Hazard Statements:H302-H317-H318-H341-H351-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 88-58-4 ]

* 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 [ 88-58-4 ]
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