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[ CAS No. 613-92-3 ] {[proInfo.proName]}

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Chemical Structure| 613-92-3
Chemical Structure| 613-92-3
Structure of 613-92-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 613-92-3 ]

CAS No. :613-92-3 MDL No. :MFCD00031485
Formula : C7H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 136.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 613-92-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.53
TPSA : 58.61 ?2

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.57 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 1.83 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.06 mg/ml ; 0.0299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 613-92-3 ]

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

Application In Synthesis of [ 613-92-3 ]

* 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 [ 613-92-3 ]

[ 613-92-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 613-92-3 ]
  • [ 19887-32-2 ]
  • ethyl [(S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate [ No CAS ]
  • 2
  • [ 161601-29-2 ]
  • [ 613-92-3 ]
  • tert-butyl {(1S,3S)-3-[([(1Z)-amino(phenyl)methylene]amino}oxy)carbonyl]cyclopentyl}carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20℃; for 3h; EXAMPLE 7; A^-[(l1S',3iS,)-3-(3-phenyl-l,2,4-oxadiazol-5-yl)cyclopentyl]-l//-pyrazolo[3,4-</]pyrimidin-4-amine; Step A: terf-butyl {(1S,3S>3-[([(1Z)-amino(phenyl)methylene]amino}oxy)carbonyl]cyclopentyl}carbamate; To a solution of (lS^S^-Kte^butoxycarbonytyaminoJcyclopentanecarboxylic acid (200 mg, 0.872 mmol) in methylene chloride (10 mL) at room temperature was added HOBt (134 mg, 0.872 mmol), EDC (189 mg, 0.916 mmol) and 7V-hydroxybenzenecarboximidamide (131 mg, 0.960 mmol). After 3 h, the reaction was poured into water and extracted with methylene chloride. The organic layer was dried over sodium sulfate, filtered and concentrated. Purification by silica gel chromatography (30% ethyl acetate / hexanes -> 100% ethyl acetate / hexanes) gave the title compound (277 mg) as a white solid. MS 348 (M+l); 'HNMR(300 MHz, DMSO-4): 7.71-7.68 (m, 2H), 7.50-7.41 (m, 3H), 6.91 (d, J= 6.6 Hz, 1H), 6.75 (s, 2H), 3.88 (m, 1H), 3.12-3.07 (m, 1H), 2.05-L43 (m, 6H), 1.32 (s, 9H).
  • 3
  • [ 613-92-3 ]
  • [ 192945-49-6 ]
  • [ 1630015-51-8 ]
  • 4
  • [ 22651-87-2 ]
  • [ 613-92-3 ]
  • [ 938020-91-8 ]
YieldReaction ConditionsOperation in experiment
96% In neat (no solvent); at 80℃; for 0.1h;Green chemistry; A mixture of benzamidoxime (1.47 mmol), <strong>[22651-87-2]cyclohexanecarboxylic acid anhydride</strong> (1.77 mmol) and HClO4-SiO2 (5 mol%) was stirred at 80 C for 6 min. After completion of the reaction as indicated by TLC, the mixture was cooled to room temperature, diluted with dichloromethane (5 mL) and the catalyst was allowed to settle down. Then the reaction mixture was filtered, washed with dichloromethane (5 mL), and the combined organic layers were washed with saturated aq. NaHCO3 and water. The obtained organic layer was dried over anhy. Na2SO4 and concentrated under reduced pressure to get crude compound. The crude was then purified by column chromatography on silica gel using hexane/EtOAc (8:2) as eluents to get pure compound 5i.
  • 5
  • [ 19887-32-2 ]
  • [ 613-92-3 ]
  • [ 403860-20-8 ]
  • 6
  • [ 19887-32-2 ]
  • [ 613-92-3 ]
  • ethyl [(S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dicyclohexyl-carbodiimide; In 1,4-dioxane; at 100℃; for 16h; N,N”-dicyclohexylcarbodiimide (454 mg, 2.2 mmol) was added to a solution of benzamidooxime (272 mg, 2 mmol) and N-ethyoxycarbonyl-L-phenylalanine (475 mg, 2 mmol) in 1,4-dioxane (20 mL). The reaction mixture was heated under stirring at 100 c for 16 hours. The solyent was remoyed under yacuum and the residue purified by silica gel chromatography eluting with EtOAc / hexanes to afford 280 mg of (S)-ethyl 2-phenyl-1-(3-phenyl-1,2,4- oxadiazol-5-yl)ethylcarbamate which was dissolyed in 10 m of ethanol and 10 m of 10% NaOH aqueous solution. The mixture was heated up to 100 c for 3 hours, and then cooled down to ambient temperature. After extracted with methylene chloride, the organie layer was separated and dried oyer sodium sulfate, filtered and concentrated to afford the desired product.
  • 7
  • [ 19887-32-2 ]
  • [ 613-92-3 ]
  • C19H21N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: In a sealed tube in amicrowave reactor, 0.8 mmol of L-N-protected amino acid(1-5) and DCC (0.96 mmol, 0.199 g) were dissolved in acetone(1.0 mL) and the mixture was magnetically stirred forapproximately 40 minutes to form the reactive intermediate. Then, 0.8 mmol of aryl amidoxime (a-e) was added, and themixture was homogenized. The acetone was removed inroute evaporator without heating, and H2O (1.0 mL) wasadded to the mixture, which was subjected to microwaveirradiation at 100W power, temperature of 115C, during15 min. Soon after, the reaction crude was dissolved in ethylacetate and washed with water. The organic phase was driedover magnesium sulfate, and the solvent was removed undervacuum. The residue was purified by column chromatographyon silica gel (hexane-ethyl acetate, 7 : 3) to afford pureproducts (1-5a-e). Detailed experimental procedures, 1Hand 13C NMR spectra for all compounds, are available in thesupporting information, ESI (available here).
  • 8
  • [ 37091-73-9 ]
  • [ 613-92-3 ]
  • 1,3-dimethyl-2-(methyl(2-(methyl(3-phenyl-1,2,4-oxadiazol-5-yl)amino)ethyl)amino)-4,5-dihydro-1H-imidazol-3-ium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With triethylamine; In dichloromethane; at 20℃; for 4h; General procedure: 0.002 mol amidoximes and 0.008 mol triethylamine dissolved in 10 ml dichloromethane. The solution was then instilled to 10 ml dichloromethane containing 0.004 mol Vilsmeier salt and stirred for 4 h . The whole progress was monitored by TLC and evaporated the solvent then followed by column chromatography column chromatography to get terminated material.
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