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[ CAS No. 61-73-4 ] {[proInfo.proName]}

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Chemical Structure| 61-73-4
Chemical Structure| 61-73-4
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Product Citations

Product Citations

Hupfer, Maximilian L. ; Dellith, Jan ; Seyring, Martin , et al. DOI: PubMed ID:

Abstract: Layers of aligned dyes are key to photo-driven charge separation in dye sensitized solar cells, but cannot be exploited as rectifying membranes in photocatalysis to sep. half-cells because they are not sufficiently stable. While impressive work on the fabrication of stable noncovalent membranes has been recently demonstrated, these membranes are inherently suffering from non-uniform orientation of the constituting dyes. To stabilize layers made from uniformly assembled and aligned dyes, they can be covalently cross-linked via functional groups or via chromophores at the expense of their optical properties. Here stable membranes from established dyes are reported that do not need to be elaborately functionalized nor do their chromophores need to be destroyed. These membranes are free-standing, although being only non-covalently linked. To enable uniform dye-alignment, Langmuir layers made from linear, water-insoluble dyes are used. That water-soluble charge transfer dyes adsorb onto and intercalate into the Langmuir layer from the aqueous subphase, thus yielding free-standing, molecularly thin membranes are demonstrated. The developed bifacial layers consist almost entirely of π-conjugated units and thus can conduct charges and can be further engineered for optoelectronic and photocatalytic applications.

Purchased from AmBeed: ; 57-11-4 ;

Product Details of [ 61-73-4 ]

CAS No. :61-73-4 MDL No. :MFCD00012111
Formula : C16H18ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :CXKWCBBOMKCUKX-UHFFFAOYSA-M
M.W : 319.85 Pubchem ID :6099
Synonyms :
Basic Blue 9;CI-52015;Tetramethylthionine chloride;Methylthioninium chloride
Chemical Name :3,7-Bis(dimethylamino)phenothiazin-5-ium chloride

Calculated chemistry of [ 61-73-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.8
TPSA : 47.61 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.0115 mg/ml ; 0.0000358 mol/l
Class : Moderately soluble
Log S (Ali) : -4.28
Solubility : 0.0169 mg/ml ; 0.0000529 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.28
Solubility : 0.00166 mg/ml ; 0.0000052 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 61-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P403-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61-73-4 ]

* 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 [ 61-73-4 ]

[ 61-73-4 ] Synthesis Path-Downstream   1~12

YieldReaction ConditionsOperation in experiment
With 0.4percent Pt/Ti-Na-mordenit; In water; at 25.0℃; for 1.0h;pH Ca. 7;UV-irradiation;Catalytic behavior; Kinetics; The application of synthesized nanocomposite for the photodegradation of pureDB53 dye was investigated under visible light. The experiments were carried outusing a horizontal cylinder annular batch reactor. The photocatalyst was irradiatedwith a blue fluorescent lamp (150 W) doubly covered with a UV cut filter. Theintensity data of UV light is confirmed to be under the detection limit (0.1 mW/cm2) of a UV radiometer. In a typical experiment, weight of catalyst were suspendedinto a 300-ml, 100 mg/L pure DB53 dye solution (pH 7). The reaction was carriedout isothermally at 25 C and samples of the reaction mixture were taken at differentintervals for a total reaction time of 1 h.The concentration of the unreacted DB53 dye was analyzed with UV JASCO (V570). The removal % of DB53 dye was measured by applying the following equation.% Removal efficiency ? dhCo CTh=Co 100 dh1Thwhere Co is the initial concentration of DB53 in solution, C is the remaining concentrationin solution after reactionBefore all photocatalytic runs, a fresh solution (300 ml) of DB53 were adjustedto required pH, and the catalyst was suspended. Suspensions were kept in dark andmagnetically stirred at 25 C for 60 min. The results indicate that adsorption efficiencywas about 18-20%.
  • 2
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 3
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 4
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*2C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 5
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 6
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 7
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+)*2C42H82NO8P [ No CAS ]
  • 8
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 9
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 10
  • [ 63-89-8 ]
  • [ 61-73-4 ]
  • C40H80NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 11
  • [ 63-89-8 ]
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+)*2C40H80NO8P [ No CAS ]
  • 12
  • [ 63-89-8 ]
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C40H80NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
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[ 61-73-4 ]

Chemical Structure| 7060-82-4

A1442062[ 7060-82-4 ]

3,7-Bis(dimethylamino)phenothiazin-5-ium

Reason: Free-salt

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