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Chemical Structure| 82205-58-1 Chemical Structure| 82205-58-1
Chemical Structure| 82205-58-1

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CAS No.: 82205-58-1

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Product Details of [ 82205-58-1 ]

CAS No. :82205-58-1
Formula : C9H12N4O2
M.W : 208.22
SMILES Code : O=[N+](C1=CN=C(N2CCNCC2)C=C1)[O-]
MDL No. :MFCD00053059
InChI Key :YEPRCPIKTUGVHG-UHFFFAOYSA-N
Pubchem ID :2928799

Safety of [ 82205-58-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 82205-58-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 6
Fraction Csp3 0.44
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 1.0
Molar Refractivity 64.42
TPSA ?

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

73.98 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.45
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

0.48
Log Po/w (WLOGP)?

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

-0.36
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.

0.44
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

-1.09
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.18

Water Solubility

Log S (ESOL):?

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

-1.6
Solubility 5.26 mg/ml ; 0.0253 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.

-1.6
Solubility 5.2 mg/ml ; 0.025 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

-1.91
Solubility 2.57 mg/ml ; 0.0123 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.

-7.23 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

 0.0
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

2.0 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)

 2.32

Application In Synthesis of [ 82205-58-1 ]

* 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 [ 82205-58-1 ]

[ 82205-58-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 401564-36-1 ]
  • [ 82205-58-1 ]
  • [ 401566-30-1 ]
  • 2
  • [ 193902-78-2 ]
  • [ 82205-58-1 ]
YieldReaction ConditionsOperation in experiment
100% 309. Step 2: /V-(5-nitropyridin-2-yl)piperazine (B-3)To compound B-2 (19.45 g, 0.0631 mol) dissolved in CH2CI2 (250 ml_) and cooled to 0 0C was added trifluoroacetic acid (50 ml_). The resulting reaction mixture was stirred at RT for 16 h then concentrated. The crude product was dissolved in CH2CI2 (250 ml_) and made basic with the addition of 1 N aqueous NaOH (200 ml_) and 3 N aqueous NaOH (100 ml_). The layers were separated, and the aqueous solution extracted with CH2CI2. The combined organic extract was dried (MgSO4), filtered, and concentrated to give the product N-(2-fluorophenyl)-4-(5-nitropyridin-2-yl)piperazine-1-carboxamide (B- 3) as a yellow solid (13.13 g, 100% yield). MS (M+1): 209
100% Step 2: N-(5-nitropyridin-2-yl)piperazine (B-3)To compound B-2 (19.45 g, 0.0631 mol) dissolved in CH2C12 (250 mL) and cooled to 0 C was added trifiuoroacetic acid (50 mL). The resulting reaction mixture was stirred at RT for 16 h then concentrated. The crude product was dissolved in CH2C12 (250 mL) and made basic with the addition of 1 N aqueous NaOH (200 mL) and 3 N aqueous NaOH (100 mL). The layers were separated, and the aqueous solution extracted with CH2CI2. The combined organic extract was dried (MgS04), filtered, and concentrated to give the product N-(2-fluorophenyl)- 4-(5-mtropyridin-2-yl)piperazine-l-carboxamide (B-3) as a yellow solid (13.13 g, 100% yield). MS (M+l): 209.
84% In a 250 mL round-bottom flask, a dichloromethane: TFA (10:1) (50 mL) solution of compound 3a (1100 mg, 3.57 mmol) was stirred under argon at rt for 2 h. The solvent was concentrated and re-evaporated with dichloromethane (2x 20 mL), then the reaction mixture was extracted with dichloromethane (50 mL) and washed with Na2CO3 (30 mL). The organic layer was dried over MgSO4, filtered and evaporated in vacuum to afford a yellow solid: 625 mg (84%) yield. 1H NMR CDCl3 delta = 9.02 (1H, d, J = 2.9 Hz), 8.17 (1H, dd, J1, J2 = 2.9 Hz), 6.54 (1H, d, J = 9.5 Hz), 3.73 (4H, t, J = 10.2 Hz), 2.97 (4H, t, J = 10.2 Hz) (as in many cases herein, NH exchanges and is not always obeserved). 13C NMR CDCl3 delta = 164.2, 146.5, 135.0, 133.0, 104.5, 46.0 (2C), 45.8 (2C). HRMS m/z calculated for C9H13N4O2 (MH+): 209.1033, Found: 209.1032.
71% With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; for 4h; Compound from Description 43 (0.78g) was dissolved in dry DCM (18ml), cooled in an ice bath to ~ O0C before adding TFA (2ml) slowly over 5 minutes. The resultant solution was then allowed to warm up to R.T. and was stirred for 4 hours, under argon. The reaction solution was poured slowly onto ice saturated potassium carbonate before extracting with DCM (3x 50ml). The combined extracts were dried over anhydrous magnesium sulphate, filtered and solvent removed in vacuo to afford the title compound as a yellow solid in 71%.1H NMR ( 400MHz, CDCI3) delta 9.03 ( d, 1H), 8.20 (dd, 1 H), 6.55 (d, 1 H), 3.75 ( m, 4H), 2.98 (m, 4H)
71% With trifluoroacetic acid; In dichloromethane; at 0 - 20℃; for 4.08333h; Compound from Description 43 (0.78g) was dissolved in dry DCM (18ml), cooled in an ice bath to ~ 00C before adding TFA (2ml) slowly over 5 minutes. The resultant solution was then allowed to warm up to RT. and was stirred for 4 hours, under argon. The reaction solution was poured slowly onto ice saturated potassium carbonate before extracting with DCM (3x 50ml). The combined extracts were dried over anhydrous magnesium sulphate, filtered and solvent removed in vacuo to afford the title compound as a yellow solid in 71%.1 H NMR ( 400MHz, CDCI3) delta 9.03 ( d, 1 H), 8.20 (dd, 1 H), 6.55 (d, 1 H), 3.75 ( m, 4H), 2.98 (m, 4H)
With trifluoroacetic acid; In dichloromethane; at 0℃; for 1.08333h; Step 2: 4-(5-Nitropyridin-2-yl)piperazine: To a stirred solution of Step 1 intermediate (32 g, 103.896 mmol) in dichloromethane (200 ml) was added trifiuoroacetic acid (96 ml) at 0 C over 5 min. The reaction mixture was stirred for another 1 h at the same temperature. The residue obtained after evaporation of the solvent was dissolved in ethyl acetate (180 ml) and washed with saturated NaHCO3 (2 x 100 ml) and dried over anhydrous Na2SO4. The solvent was evaporated under reduced pressure to afford 19.5 g of the desired salt as a yellow solid.
Step B: N-(5 -nitropyridin-2-yl)piperazineTo t-butyl 4-(5-nitropyridin-2-yl)piperazine-l -carboxylate (19.45 g, 0.0631 mol) dissolved in CH2CI2 (250 mL) and cooled to 0 C was added trifluoroacetic acid (50 mL). The resulting reaction mixture was stirred at RT for 16 h then concentrated. The crude product was dissolved in CH2CI2 (250 mL) and made basic with the addition of 1 N aqueous NaOH (200 mL) and 3 N aqueous NaOH (100 mL). The layers were separated, and the aqueous solution extracted with CH2CI2. The combined organic extract was dried (MgS04), filtered, and concentrated to yield N-(2-fluorophenyl)-4-(5-nitropyridin-2-yl)piperazine-l-carboxamide as a yellow solid. LC/MS - 209 [M+l].

  • 3
  • [ 24424-99-5 ]
  • [ 82205-58-1 ]
  • [ 193902-78-2 ]
 

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