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

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61-73-4
Chemical Structure| 61-73-4
Structure of 61-73-4 * Storage: {[proInfo.prStorage]}
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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

Calculated chemistry of [ 61-73-4 ]

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 Ų

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   1~23

  • 1
  • [ 19583-77-8 ]
  • [ CAS Unavailable ]
  • [ 61-73-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
87% With sodium acetate In methanol Pt complex was added with stirring to soln. of CH3COONa in methanol under CO; after 24 h soln. of methylene blue in methanol was added; mixt. was stirred for 1 h; filtered; washed (methanol); dried (vac.); elem. anal.;
  • 2
  • [ 61-73-4 ]
  • [ 1236208-20-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine; hydrazine hydrate / acetonitrile / 2 h / 15 - 70 °C / Industry scale 1.2: 2 h / 90 - 100 °C / Industry scale 2.1: toluene / 0.5 h / Reflux 2.2: 3 h / 85 °C
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 ¼ 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%.
  • 4
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 5
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 6
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*2C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 7
  • [ 57-09-0 ]
  • [ 18194-24-6 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C36H72NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 8
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 9
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+)*2C42H82NO8P [ No CAS ]
  • 10
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 11
  • [ 57-09-0 ]
  • [ 6753-55-5 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C42H82NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 12
  • [ 63-89-8 ]
  • [ 61-73-4 ]
  • C40H80NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 13
  • [ 63-89-8 ]
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+)*2C40H80NO8P [ No CAS ]
  • 14
  • [ 63-89-8 ]
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C40H80NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 15
  • [ 63-89-8 ]
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C40H80NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 16
  • [ 4235-95-4 ]
  • [ 61-73-4 ]
  • C44H84NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 17
  • [ 57-09-0 ]
  • [ 4235-95-4 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+)*2C44H84NO8P [ No CAS ]
  • 18
  • [ 57-09-0 ]
  • [ 4235-95-4 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C44H84NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 19
  • [ 57-09-0 ]
  • [ 4235-95-4 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*3C44H84NO8P*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 20
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • C19H42N(1+)*Br(1-)*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 21
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • 2C19H42N(1+)*2Br(1-)*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 22
  • [ 57-09-0 ]
  • [ 61-73-4 ]
  • 3C19H42N(1+)*3Br(1-)*C34H24N6O14S4(4-)*4Na(1+) [ No CAS ]
  • 23
  • 5,11,17,23,29,35,41,47-octa-tert-butyl-49,51,53,55-tetrapyrazinecarbonyl-50,52,54,56-tetramethoxicalix[8] arene [ No CAS ]
  • [ 61-73-4 ]
  • 4Na(1+)*C34H24N6O14S4(4-)*C112H128N8O12 [ No CAS ]
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