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[ CAS No. 141106-52-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 141106-52-7
Chemical Structure| 141106-52-7
Chemical Structure| 141106-52-7
Structure of 141106-52-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141106-52-7 ]

CAS No. :141106-52-7 MDL No. :MFCD00041044
Formula : C7H3F2NS Boiling Point : -
Linear Structure Formula :- InChI Key :ABGGPKIFVAIRGU-UHFFFAOYSA-N
M.W :171.17 Pubchem ID :518879
Synonyms :

Calculated chemistry of [ 141106-52-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.04
TPSA : 44.45 Ų

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 : No
Log Kp (skin permeation) : -4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 4.08
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0598 mg/ml ; 0.00035 mol/l
Class : Soluble
Log S (Ali) : -4.14
Solubility : 0.0125 mg/ml ; 0.0000729 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.122 mg/ml ; 0.000713 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.08

Safety of [ 141106-52-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405 UN#:2811
Hazard Statements:H301+H311+H331-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 141106-52-7 ]

* 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 [ 141106-52-7 ]

[ 141106-52-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 115551-33-2 ]
  • [ 141106-52-7 ]
  • [ 371914-71-5 ]
  • 2
  • [ 115-70-8 ]
  • [ 141106-52-7 ]
  • 1-(1,1-bis-hydroxymethyl-propyl)-3-(2,4-difluoro-phenyl)-thiourea [ No CAS ]
  • 3
  • [ 70206-51-8 ]
  • [ 141106-52-7 ]
  • 3-(2,4-difluoro-phenyl)-1-(2-hydroxy-ethyl)-1-pyridin-3-ylmethyl-thiourea [ No CAS ]
YieldReaction ConditionsOperation in experiment
In ethanol at 20℃;
  • 4
  • [ 412018-50-9 ]
  • [ 141106-52-7 ]
  • [ 74-88-4 ]
  • [ 1372148-86-1 ]
  • 5
  • [ 141106-52-7 ]
  • [ 1673-47-8 ]
  • [ 891551-92-1 ]
YieldReaction ConditionsOperation in experiment
89% In ethanol for 0.0333333h; Reflux; 2.1.1. Synthesis of the Investigated Compounds General procedure: A synthesis pathway to compounds 1-16 is presented in Scheme 1. A solution of 0.01 mol of 3-chlorobenzhydrazide and equimolar amount of appropriate aryl isothiocyanate in 25 ml of anhydrous EtOH were heated under reflux for 2 - 10 min (details are given below). Next, the ethanolic solution was cooled and the solid formed was filtered off, washed with diethyl ether, dried, and recrystallized from EtOH. Reaction yields ranged from 74 to 96%. Structure of the synthesized compounds was corroborated by 1H NMR and IR spectra. The spectral data fully confirm the structures suggested for compounds 1-16. The 1H NMR spectra of the obtained compounds showed the signals of aromatic protons in the range of 6.89-8.01 ppm while the signals of the proton linked to N1-N2 and N3 nitrogens were shown at 9.46-10.76 ppm.
In ethanol for 0.0833333h; Reflux;
In ethanol
  • 6
  • [ 60-27-5 ]
  • [ 141106-52-7 ]
  • 1-o,p-difluorophenyl-3-(1-methyl-4-oxo-2-imidazolidinylidene)thiourea [ No CAS ]
  • 7
  • [ 32418-26-1 ]
  • [ 141106-52-7 ]
  • N-(2,4-difluorophenyl)-N'-[5-(carboxymethylthio)-1,3,4-thiadiazol-2-yl]thiourea [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With triethylamine In N,N-dimethyl-formamide; acetonitrile at 50℃; for 5h; Inert atmosphere; 9 Synthesis of 4, 5 and 6a-k General procedure: 0.95 g (0.005 mol) of 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetic acid 5 and Et3N (1.01 g, 0.01 mol) was dissolved in 5 mLDMF and 20 mL CH3CN. Subsequently, aryl isothiocyanate (0.005 mol) was added slowly into above mentioned solution underthe atmosphere of nitrogen. The resulting mixture was heated for 5 h at 50 C and CH3CN was removed by rotary evaporation. After cooling, 20 mL of water was added and the insoluble impurities were isolated by filtration. The filtrate was neutralized with hydrochloric acid. The crude product thus precipitated was filtered and recrystallized from ethanol to afford desired compounds 6a-k.
  • 8
  • [ 29122-68-7 ]
  • [ 141106-52-7 ]
  • [ 2380229-81-0 ]
YieldReaction ConditionsOperation in experiment
0.95% In acetonitrile at 80℃; General procedure for syntheses of atenolol thiourea derivatives 1-23 General procedure: First atenolol (1 mmol) was completely dissolved in acetonitrile(10 mL) into a dried 100 mL round-bottomed flask. Then, substitutedphenyl isothiocayante (1 mmol) was also added into it and refluxed at80 °C. Product formation as well as purity of compounds were confirmedby thin layer chromatography [TLC system; 100% ethyl acetateEtOAc]. Precipitates were appeared within 5-15 min which were filtered,washed with hot water, and crystallized from ethanol. Structuresof all synthetic compounds were deduced by various spectroscopicanalysis. Spectroscopic data of all compounds is given in supplementaryinformation.
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