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[ CAS No. 401-78-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 401-78-5
Chemical Structure| 401-78-5
Structure of 401-78-5 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Keyes, Robert F. ; McAllister, Donna ; Dwinell, Michael B. , et al. DOI: PubMed ID:

Abstract: Triphenylphosphonium (TPP+) compounds like mito-metformin (MMe) target cancer cells by exploiting their hyperpolarized mitochondrial membrane potential. Here, we present a protocol for synthesizing TPP+ analogs with selectivity for mammalian cancer cells, reduced toxicity, and quantifiability using fluorine-19 NMR (19F-NMR). We describe steps for treating mammalian cells with mitochondria-targeted compounds, treating and preparing mouse tissue with these compounds, and 19F-NMR detection of MMe analogs in cells and tissue. TPP+-conjugated metformin analogs include para-methoxy (pMeO-MMe) and para-trifluoromethyl MMe (pCF3-MMe) and meta-trifluoromethyl MMe (mCF3-MMe).

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Product Details of [ 401-78-5 ]

CAS No. :401-78-5 MDL No. :MFCD00000380
Formula : C7H4BrF3 Boiling Point : -
Linear Structure Formula :C6H4(CF3)Br InChI Key :NNMBNYHMJRJUBC-UHFFFAOYSA-N
M.W : 225.01 Pubchem ID :9817
Synonyms :

Calculated chemistry of [ 401-78-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.14
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.66
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.88
Solubility : 0.0298 mg/ml ; 0.000132 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.101 mg/ml ; 0.000448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.14
Solubility : 0.0162 mg/ml ; 0.0000719 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.36

Safety of [ 401-78-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 401-78-5 ]

* 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 [ 401-78-5 ]

[ 401-78-5 ] Synthesis Path-Downstream   1~11

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  • [ 34636-92-5 ]
  • [ 13031-62-4 ]
  • [ 72082-62-3 ]
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  • [ 98-08-8 ]
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  • [ 7657-08-1 ]
  • [ 401-84-3 ]
  • [ 7657-09-2 ]
  • 3
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  • [ 124-38-9 ]
  • [ 177420-64-3 ]
  • 4
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  • [ 7657-08-1 ]
  • 5
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  • [ 481075-59-6 ]
  • 6
  • [ 1455-20-5 ]
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  • [ 1186368-87-5 ]
  • 7
  • [ 401-78-5 ]
  • [ 61676-62-8 ]
  • [ 325142-82-3 ]
YieldReaction ConditionsOperation in experiment
86% 1-bromo-3-(trifluoromethyl)benzene (5.00 g, 22 mmol) was placed in a 250 ml reaction flask, followed by injecting and evacuating nitrogen gas three times. Next, dehydrated tetrahydrofuran (THF, 100 ml) was added into the reaction flask, followed by slowly adding 9.8 ml n-butyllithium in hexane solution (2.5M, 24 mmol) at -78 C. and stirring at the same temperature for 30 minutes. Thereafter, 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (5.0 ml, 24 mmol) was added into the reaction flask to obtain a mixture, and the temperature of the mixture was raised to room temperature, followed by stirring at room temperature for 12 hours. Next, water was added to terminate the reaction followed by removing THF using a rotary evaporator. Then, dichloromethane and water were added into the mixture for extraction. The dichloromethane layer was collected and added with magnesium sulfate to remove water therein. After water was removed, the dichloromethane layer was filtrated and the filtrate was collected. Next, the dichloromethane layer was concentrated by means of reduced pressure distillation to obtain a colorless oily liquid (5.21 g, 19 mmol, 86% yield). The spectrum analysis for the colorless oily liquid is: 1H NMR (400 MHz, CDCl3, 298K), delta(ppm): 8.04 (s, 1H), 7.95 (d, JHH=7.6 Hz, 1H), 7.68 (d, JHH=7.6 Hz, 1H), 7.46 (t, JHH=7.6 Hz, 1H), 1.34 (s, 12H).
  • 8
  • [ 401-78-5 ]
  • [ 381-98-6 ]
  • [ 78622-59-0 ]
  • 9
  • [ 401-78-5 ]
  • [ 73183-34-3 ]
  • [ 325142-82-3 ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; at 110℃; for 0.166667h;Microwave irradiation; General procedure: To 2 mL of 1,4-dioxane in microwave reaction vessel were added bromobenzene (0.20 g, 1.27 mmol), bis(pinacolato)diboron (0.36 g, 1.40 mmol), potassium acetate (0.38 g, 3.8 mmol), and PdCl2(dppf) (0.028 g, 0.038 mmol). The reaction mixture was heated to 110 C by microwave irradiation at power 100 W for 10 min. After solvent was removed under reduced pressure, the residue was purified by dry column vacuum chromatography (DCVC) using dichloromethane (DCM) as eluent provided the 0.16 g in 62 % yield;
  • 10
  • [ 401-78-5 ]
  • [ 78782-17-9 ]
  • [ 325142-82-3 ]
  • 11
  • [ 401-78-5 ]
  • 2,2'-(ethane-1,1-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane) [ No CAS ]
  • [ 325142-82-3 ]
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