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[ CAS No. 64038-64-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64038-64-8
Chemical Structure| 64038-64-8
Chemical Structure| 64038-64-8
Structure of 64038-64-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64038-64-8 ]

CAS No. :64038-64-8 MDL No. :MFCD02091509
Formula : C6H8N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :PONOGPICUOALRU-UHFFFAOYSA-N
M.W : 172.20 Pubchem ID :2736338
Synonyms :

Calculated chemistry of [ 64038-64-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.93
TPSA : 93.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.14 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (Ali) : -2.66
Solubility : 0.375 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.82
Solubility : 2.59 mg/ml ; 0.0151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 64038-64-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64038-64-8 ]

* 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 [ 64038-64-8 ]

[ 64038-64-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 50-00-0 ]
  • [ 64038-64-8 ]
  • [ 98334-88-4 ]
Reference: [1],
  • 2
  • [ 64038-64-8 ]
  • [ 7565-39-1 ]
  • 3
  • [ 64038-64-8 ]
  • [ 25271-85-6 ]
  • 4
  • [ 64038-64-8 ]
  • [ 6857-36-9 ]
  • 5
  • [ 64038-64-8 ]
  • [ 23785-21-9 ]
  • 6
  • [ 64038-64-8 ]
  • [ 103-63-9 ]
  • [ 133493-39-7 ]
  • 7
  • [ 64038-64-8 ]
  • [ 70-11-1 ]
  • [ 109508-82-9 ]
  • 9
  • [ 64038-64-8 ]
  • 3-Phenyl-5,6-dihydro-imidazo[2,1-b]thiazole-6-carboxylic acid ethyl ester [ No CAS ]
  • 11
  • [ 64038-64-8 ]
  • [ 78-95-5 ]
  • [ 57332-95-3 ]
YieldReaction ConditionsOperation in experiment
A mixture of <strong>[64038-64-8]2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester</strong> (5.81 mmol) and chloroacetone (6.97 mmol) in EtOH (8.0 mL) is heated at reflux for 120 min. The solvents are removed in vacuo and POCl3 (87.1 mmol) is added. The mixture is stirred at RT for 16 h and at reflux for 4 h, concentrated in vacuo and diluted with chloroform. Ice water is added and the mixture is neutralized by addition of Na2CO3. The layers are separated and the aq. layer is extracted with chloroform. The combined organic layers are dried over Na2SO4 and concentrated in vacuo to give a crude product which is purified by CC (heptane/EtOAc 9/1 to heptane/EtOAc 3/7). LC-MS: tR=0.73 min; [M+H]+=211.0.
  • 12
  • 2-mercapto-1H-imidazole-4-carboxylic acid ethyl ester [ No CAS ]
  • [ 23785-21-9 ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide; antimony(III) chloride; In ethanol; water; at 0 - 45℃; The 30 ml of 50percent of the volume fraction of added ethanol aqueous solution of 2-mercapto -1H-imidazole-4-carboxylic acid ethyl ester 4.5g, three chlorinated antimony as catalyst 0.0015g, uniform stirring;the ice-bath is cold to 0 °C rear, slowly dropping 9 ml mass concentration is 30percent the H2O2solution;After dripping, the natural rise to room temperature, then heated to 45 °C reaction to the destination;After the reaction, an aqueous solution of concentrated to remove ethanol, for stirring under ice bath pH7 ammonia water to adjust to the dropping, separating white solid, continuing to stir at room temperature 3.5h the rear freezing sleepovers.Filtering to obtain 1H-imidazole-4-carboxylic acid ethyl ester
In toluene; at 70℃; Ethylmercapto-4-imidazolecarboxylate prepared in the first step is dissolved in a toluene solvent, and a 5percent by weight mixed inorganic salt catalyst is added, wherein the ratio of toluene to 2-mercapto-4-imidazole carboxylic acid ethyl ester Was 20mL: 3g, the reaction temperature was 70 . After the reaction, the solvent was removed by rotary evaporation, and the pH was adjusted to 8 by adding alkali to obtain 1H-imidazole-4-carboxylic acid ethyl esterThe inorganic salt composite catalyst is prepared from barium sulfate, iron nitrate and iron sulfate in the weight ratio of 20: 1: 4The preparation method comprises the following steps
With dihydrogen peroxide; In ethanol; at 55℃; for 1h; (3) Add 2-mercapto-4-imidazolecarboxylic acid ethyl ester and ethanol to a three-necked flask, stir and mix well, then add the above-prepared composite catalyst, a hydrogen peroxide solution having a mass concentration of 20percent, and slowly raise the temperature to 55 °C. The mixture was stirred and refluxed for 1 hour. After the reaction was completed, the mixture was cooled to room temperature, and the solvent was removed to obtain ethyl 1H-imidazole-4-carboxylate; wherein the ratio of ethyl 2-mercapto-4-imidazoliumcarboxylate to ethanol was 1 g: (20) -30) mL; ethyl 2-mercapto-4-imidazolium: composite catalyst, hydrogen peroxide solution 1:1:0.01;
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