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Chemical Structure| 613-92-3 Chemical Structure| 613-92-3

Structure of 613-92-3

Chemical Structure| 613-92-3

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CAS No.: 613-92-3

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Product Details of [ 613-92-3 ]

CAS No. :613-92-3
Formula : C7H8N2O
M.W : 136.15
SMILES Code : N/C(C1=CC=CC=C1)=N\O
MDL No. :MFCD00031485

Safety of [ 613-92-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H315-H319-H335
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
Class:6.1
UN#:2811
Packing Group:Ⅲ

Computational Chemistry of [ 613-92-3 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

58.61 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.16
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.05
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.78
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.53
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.68
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.04

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-1.72
Solubility 2.57 mg/ml ; 0.0189 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.87
Solubility 1.83 mg/ml ; 0.0134 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-1.52
Solubility 4.06 mg/ml ; 0.0299 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.39 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

4.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.42

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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