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[ CAS No. 59729-37-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59729-37-2
Chemical Structure| 59729-37-2
Structure of 59729-37-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59729-37-2 ]

CAS No. :59729-37-2 MDL No. :
Formula : C12H13N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :MIWWSGDADVMLTG-UHFFFAOYSA-N
M.W : 279.31 Pubchem ID :68792
Synonyms :
HOE 239;Fexinidazole Winthrop

Calculated chemistry of [ 59729-37-2 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.25
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.01
TPSA : 98.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.159 mg/ml ; 0.000569 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0173 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.129 mg/ml ; 0.000462 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64

Safety of [ 59729-37-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59729-37-2 ]

* 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.

  • Upstream synthesis route of [ 59729-37-2 ]
  • Downstream synthetic route of [ 59729-37-2 ]

[ 59729-37-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1073-72-9 ]
  • [ 6905-07-3 ]
  • [ 59729-37-2 ]
YieldReaction ConditionsOperation in experiment
60% With caesium carbonate; potassium iodide In acetonitrile at 80℃; Inert atmosphere General procedure: Method C: 2-Chloromethyl-1-methyl-5-nitro-1H-imidazol (6a) (1 g, 5.7 mmol), Cs2CO3 (6.6 g, 34.2 mmol) and KI (0.095 g, 0.57 mmol) were stirred in MeCN under inert atmosphere. p-Hydroxyphenyl methyl sulfide (0.8 g, 5.7 mmol) in MeCN was added via a pressure equalized dropping funnel. The mixture was reflux at 80 °C overnight under inert atmosphere. The reaction mixture was filtered and the solvent evaporated. The residue was dissolved in CHCl3 and washed with 10percent K2CO3 (3 x 15 mL). The organic layer was collected, dried over MgSO4, concentrated to give crude in the form of yellow oil. Purification of product 7a (0.95 g, 60percent) was done by the same procedure as described in method A.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1015 - 1018
  • 2
  • [ 1073-72-9 ]
  • [ 86990-28-5 ]
  • [ 59729-37-2 ]
YieldReaction ConditionsOperation in experiment
73.6 %Chromat. at 28 - 50℃; for 5.83333 h; Preparing a solution of 4-methylmercapto-phenol in acetone from 70.0 g (0.5 m) of 4- methylmercapto-phenol (purity >99.9 percent) and 70.0 g (90 ml) anhydrous acetone (100 percent pure), then adding the latter to the reaction medium of step a) over a period of 120 min while keeping the reaction mixture under constant stirring at 28 °C; stirring is performed thereafter at this temperature for 3 further hours.Heating progressively the resulting reaction medium from 28 to 50 °C over a period of 50 min; eventually keeping stirring for an additional period of maximum 60 min at 50 °C before pouring 500 ml of preheated water (68 °C) onto the above reaction mixture (quenching). Stirring the whole mass at 55 °C until complete dissolution of the components, then separating the aqueous lower phase from the acetone phase for elimination and eventually keeping the remaining acetone phase at 50 °C for the subsequent step.
Reference: [1] Patent: WO2014/79497, 2014, A1, . Location in patent: Page/Page column 6; 7
  • 3
  • [ 1610877-02-5 ]
  • [ 59729-37-2 ]
Reference: [1] Patent: WO2014/79497, 2014, A1, . Location in patent: Page/Page column 7
  • 4
  • [ 77-78-1 ]
  • [ 67343-65-1 ]
  • [ 59729-37-2 ]
Reference: [1] Patent: US4042705, 1977, A,
  • 5
  • [ 936-05-0 ]
  • [ 59729-37-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1015 - 1018
  • 6
  • [ 108-95-2 ]
  • [ 59729-37-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 3, p. 1015 - 1018
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