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[ CAS No. 181803-33-8 ] {[proInfo.proName]}

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Chemical Structure| 181803-33-8
Chemical Structure| 181803-33-8
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Product Details of [ 181803-33-8 ]

CAS No. :181803-33-8 MDL No. :MFCD16497163
Formula : C9H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XRRWIQFBADWOLM-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :23358677
Synonyms :

Calculated chemistry of [ 181803-33-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.65
TPSA : 65.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.915 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.195 mg/ml ; 0.000985 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.543 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 181803-33-8 ]

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

Application In Synthesis of [ 181803-33-8 ]

* 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 [ 181803-33-8 ]

[ 181803-33-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 55408-10-1 ]
  • [ 3282-30-2 ]
  • [ 181803-33-8 ]
YieldReaction ConditionsOperation in experiment
59% In toluene; (a) Ethyl 5-tert-butyl-[1,3,4]oxadiazole-2-carboxylate A solution of ethyl tetrazole-5-carboxylate (8.53 g, 60 mmol) and pivaloyl chloride (7.23 g, 60 mmol) in dry toluene (240 ml) is refluxed for 16 hours. After the solution has cooled to room temperature, it is washed two times with 1 N sodium hydroxide solution (20 ml) and then once with water (20 ml). The organic phase is dried over magnesium sulphate and the solvent is evaporated in vacuo to give ethyl 5-tert-butyl-[1,3,4]oxadiazole-2-carboxylate as a red oil (6.96 g, 59%), which is used in the following stage without further purification.
  • 2
  • [ 181803-33-8 ]
  • [ 2627-86-3 ]
  • [ 181801-33-2 ]
YieldReaction ConditionsOperation in experiment
92% In ethanol 2.b (b) (b) (S)-5-tert-Butyl-[1,3,4]oxadiazole-2-carboxylic acid (1-phenylethyl)amide A solution of ethyl 5-tert-butyl-[1,3,4]oxadiazole-2-carboxylate (1.38 g, 7 mmol) and (S)-1-phenylethylamine (1.70 g, 14 mmol) in absolute ethanol (25 ml) is refluxed for 6 hours. The solvent is evaporated in vacuo and the residue is purified by flash column chromatography (silica gel, hexane/ethyl acetate 4:1 v/v) to give (S)-5-tert-butyl-[1,3,4]oxadiazole-2-carboxylic acid (1-phenylethyl)amide (1.76 g, 92%) as colourless crystals, m.p. 123°-125° C.
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