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Chemical Structure| 22059-22-9 Chemical Structure| 22059-22-9
Chemical Structure| 22059-22-9

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CAS No.: 22059-22-9

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Product Details of [ 22059-22-9 ]

CAS No. :22059-22-9
Formula : C2H6N2O
M.W : 74.08
SMILES Code : CC(NO)=N
MDL No. :MFCD09859749

Safety of [ 22059-22-9 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H302-H319-H372-H410
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330
Class:9
UN#:3077
Packing Group:Ⅲ

Calculated chemistry of [ 22059-22-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 5
Num. arom. heavy atoms 0
Fraction Csp3 0.5
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 3.0
Molar Refractivity 18.85
TPSA ?

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

56.11 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.4
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

-0.86
Log Po/w (WLOGP)?

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

-0.04
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.

-0.56
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

-0.85
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.38

Water Solubility

Log S (ESOL):?

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

0.31
Solubility 151.0 mg/ml ; 2.03 mol/l
Class?

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

Highly soluble
Log S (Ali)?

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

0.16
Solubility 108.0 mg/ml ; 1.46 mol/l
Class?

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

Highly 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

0.3
Solubility 147.0 mg/ml ; 1.98 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

 No
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.

-7.36 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

 2.0
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

3.0 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)

 1.94

Application In Synthesis of [ 22059-22-9 ]

* 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 [ 22059-22-9 ]

[ 22059-22-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22059-22-9 ]
  • [ 15400-58-5 ]
  • 5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4(1H,3H)-pyrimidinedione [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a suspension of Sodium hydride (120 mg, 3.00 mmol) in THF (15 mL) activated molecular sieves (0.3 nm, beads about 2 mm) were added. Then, N- hydroxyethanimidamide (commercially available from ABCR, 222 mg, 3.00 mmol) dissolved in THF (8 mL) was added.After 15 min. Methyl 2,4-bis(methyloxy)-5-pyrimidinecarboxylate (Prep32, 540 mg, 2.72 mmol) dissolved in THF (12 mL) was added. After 10 min. N,N-Dimethylformamide (DMF) (7.00 mL) was added and the reaction mixture was stirred at 60 0C for 4 h. The reaction mixture was filtered and concentrated under reduced pressure to obtain a red oil (195mg).The residue was dissolved in HCI 4M in dioxane (15mL, psiOmmol) and heated at 9OC for2h. Solvents were evaporated under vaccum to obtain 170mg of the title compound as brown solid. MS (ES) (mlz): 196.12 [M+H]+.
  • 2
  • [ 22059-22-9 ]
  • [ 146621-92-3 ]
  • [ 1268635-92-2 ]
YieldReaction ConditionsOperation in experiment
66% Example 26A tert-Butyl {(3-methyl-1,2,4-oxadiazol-5-yl)[3-(trifluoromethyl)phenyl]methyl}carbamate (Racemate) A quantity of 319 mg of <strong>[146621-92-3](DL)-[(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acid</strong> (1.0 mmol) in 2 ml of DMF and 6 ml of dichloromethane was admixed with 162 mg (1.2 mmol) of HOBt, 230 mg (1.2 mmol) of EDC, 89 mg (1.2 mmol) of N-hydroxyacetamidine and 261 mul of N,N-diisopropylethylamine and the reaction mixture was stirred at RT overnight. The dichloromethane was removed on a rotary evaporator and the remaining mixture was diluted with ethyl acetate. This organic phase was washed with saturated aqueous sodium hydrogen carbonate solution and then with saturated aqueous sodium chloride solution, dried over sodium sulphate and concentrated on a rotary evaporator to remove the solvent. The residue was heated to reflux in 4 ml of pyridine for 30 minutes, then cooled to RT. The pyridine was removed on a rotary evaporator and the residue was purified by preparative HPLC (Method 10). This gave 237 mg (66% of theory) of the title compound. LC-MS [Method 1]: Rt=0.95 min; MS [ESneg]: m/z=356 (M-H)- 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=1.40 (s, 9H), 2.26-2.35 (m, 3H), 6.29 (d, 1H), 7.60-7.67 (m, 1H), 7.76 (dd, 2H), 7.89 (s, 1H), 8.43 (d, 1H).
  • 3
  • [ 22059-22-9 ]
  • [ 261165-05-3 ]
  • C13H23N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 20 - 27℃; Triethylamine (2.1 mE, 15.0 mmol) and HATU (2.09 g, 5.5 mmol) were added to a solution of (1S,3R)-3- [(tert-butoxycarbonyl)amino]cyclopentanecarboxylic acid (1.13 g, 5.0 mmol) and N-hydroxyethanimidamide (0.37 g, 5.0 mmol) in DCM (25 mE) and the resulting mixture was stirred at RT overnight. The reaction mixture was diluted with sat. aq. NaHCO3 and extracted with DCM (x3). The combined organic phases were passed through a phase separator cartridge and concentrated in-vacuo to give the crude uncyclised product, which was immediately dissolved in THF (50 mE), treated with Cs2CO3 (3.26 g, 10 mmol) and heated at reflux at 70 C. overnight. The reaction mixture was concentrated to remove the THF and the residue was partitioned between sat. aq. NaHCO3 and EtOAc. The phases were separated and the aqueous phase was extracted thrther with EtOAc (x2). The combined organic phases were passed through a phase separator cartridge and concentrated. The crude residue was purified by flash chromatography (normal silica, mesh size: 60-120, 0% to 10% MeOH inDCM) to give tert-butyl [(1R,35)-3-(3-methyl-1 ,2,4-oxadi- azol-5-yl)cyclopentyl]carbamate (1.15 g, 87%).
 

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