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Chemical Structure| 51762-67-5 Chemical Structure| 51762-67-5

Structure of 51762-67-5

Chemical Structure| 51762-67-5

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CAS No.: 51762-67-5

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Product Details of [ 51762-67-5 ]

CAS No. :51762-67-5
Formula : C8H3N3O2
M.W : 173.13
SMILES Code : C1=C(C(=C(C=C1)C#N)C#N)[N+](=O)[O-]
MDL No. :MFCD00191558
InChI Key :UZJZIZFCQFZDHP-UHFFFAOYSA-N
Pubchem ID :162652

Safety of [ 51762-67-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Computational Chemistry of [ 51762-67-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 1
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 44.69
TPSA ?

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

93.4 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.88
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

0.74
Log Po/w (WLOGP)?

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

1.34
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.

-0.32
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

-0.37
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.45

Water Solubility

Log S (ESOL):?

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

-1.66
Solubility 3.83 mg/ml ; 0.0221 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.

-2.28
Solubility 0.908 mg/ml ; 0.00524 mol/l
Class?

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

-1.95
Solubility 1.96 mg/ml ; 0.0113 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

 Yes
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

 Yes
Log Kp (skin permeation)?

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

-6.83 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

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)

 2.05

Application In Synthesis of [ 51762-67-5 ]

* 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 [ 51762-67-5 ]

[ 51762-67-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 619-60-3 ]
  • [ 51762-67-5 ]
  • [ 913700-94-4 ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate; In dimethyl sulfoxide; at 40℃; for 2h; EXAMPLE 1; a) Synthesis of 3-(4-N,N-dimethylamino-phenoxy)phthalonitrile; To a solution of 3-nitrophthalonitrile (140 g, 0.81 mol) in dry DMSO (2 I), 3-(dimethylamino)phenol (165 g, 1.2 mol) and dry K2CO3 (370 g, 2.68 mol) were added and the suspension stirred and warmed at 400C for 2h. After cooling to room temperature, the reaction mixture was poured in water (5 I) and, after 1 h of EPO <DP n="14"/>stirring, the obtained suspension was filtered. The solid was dissolved in CH2CI2 (650 ml) and washed with NaOH 0.5M (650 ml). The organic phase was treated with charcoal and Na2SO4, filtered and the solvent eliminated at reduced pressure. The residue was finally treated with diisopropyl ether (550 ml) at 35 0C for half an hour, then cooled at 4°C for 48 h and filtered to give 204 g of 3-(4-N1N- dimethylamino-phenoxy)phthalonitrile as a yellow solid (yield:96percent). 1H-NMR (200 MHz, DMSO-d6) delta , ppm 7.83-7.80 (m, 2H), 7.33-7.21 (m, 2H), 6.67 (dd, J = 8.3 Hz, J = 2.3 Hz, 1H), 6.57-6.54 (m, 1 H)1 6.43 (dd, J = 7.9Hz, J = 2.0 Hz, 1 H), 2.93 (s, 6H).13C- NMR (75 MHz, DMSO-d6) delta, ppm 161.12, 155.53, 152.95, 136.57, 131.31 , 128.39, 122.22, 116.38, 116.35, 114.19, 110.39, 107.43, 105.10, 104.35, 40.59. EI-MS m/z 263 [M+].
  • 2
  • [ 51762-67-5 ]
  • [ 125414-41-7 ]
  • Boc-serinol bisphthalonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 72h;Product distribution / selectivity; Example 3[0107] To prepare the bis-phthalonitrile used in scheme 2, the nitrogen of serinol was Boc-protected, and the serinol was then reacted with 3-nitrophthalonitrile on a multi-gram scale, to give the desired tethered bis-phthalonitrile, in 70% yieldExample 5[0109] Boc-serinol Bisphthalonitrile. Finely ground K2CO3 (4.32 g, 31.2 mmol,4 equiv.) was added to /V-Boc-serinol (1.45 g, 7.8 mmol, 1 equiv.) in 20 mL DMSO under argon; then 3-nitrophthalonitrile (3.38 g, 19.5 mmol, 2.5 equiv.) was added. The reaction mixture first turned pink, and then orange upon addition of the 3- nitrophthalonitrile. The reaction mixture was stirred at room temperature and monitored periodically by TLC (9:1 benzene:CH3CN). After 72 h, the reaction mixture was partitioned between EtOAc and water. The two layers were separated, and the aqueous layer was extracted 3 times with 50 mL EtOAc. The organic layer from the original partitioning was added to the organic extract. This mixture was then washed twice with 50 mL of saturated NaHCO3, and twice with 50 mL of water, and was then dried over Na2SO4. The solvent was removed at reduced pressure, and the resulting crude orange solid was recrystallized from methanol/water to give 2.43g (70% yield) of a slightly EPO <DP n="32"/>pink/tan solid. [ Rf: 0.25 (9:1 benzene:CH3CN); melting point 167-169C; 1H NMR (200 MHz, CD3CN) delta 7.85-7.4 (m, 6H, ArH), 5.76 (br s, 1 H, NH), 4.39 (s, 5H, (-CH2J2CH-), 1.42 (s, 9H, C(CH3)3).]
  • 3
  • [ 617-05-0 ]
  • [ 51762-67-5 ]
  • ethyl 4-(2,3-dicyanophenoxy)-3-methoxybenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 12h;Inert atmosphere; 3-nitrophthalonitrile (3.46 g, 0.02 mol) and <strong>[617-05-0]ethyl 4-hydroxy-3-methoxybenzoate</strong> (5.89 g, 0.03 mol) were dissolvedin anhydrous DMF (60 mL) and anhydrous K2CO3(13.82 g, 0.1 mol) was added in portions during 30 min.The reaction mixture was stirred for 12 h at 80 C. Afterfiltering the reaction mixture, the residue was extractedwith CH2Cl2 and H2O and then was dried by rotaryevaporation. After removal of the solvent, the crude productwas purified by column chromatography using silicagel and CHCl3:MeOH (15:1) as eluent to give 1, a whitesolid. Yield: 6.38 g (99 %). 1H NMR (500 MHz, DMSOd6):d 7.84 (d, 1H, Ar-H), 7.78 (t, 1H, Ar-H), 7.71 (s, 1H,Ar-H), 7.68 (d, 1H, Ar-H), 7.42 (d, 1H, Ar-H), 7.16 (d,1H, Ar-H), 4.37 (m, 2H, -CH2O-), 3.82 (s, 3H, Ar-OCH3), 1.35 (t, 3H, -CH3). 13C NMR (126 MHz, DMSOd6):d 164.36, 158.94, 150.19, 144.73, 135.37, 128.33,127.55, 122.22, 121.60, 120.13, 115.15, 114.97, 113.42,112.60, 103.34, 60.49, 55.57, 13.58. HRMS (EI?): (m/z) = calcd for 322.0953, found: 322.0954.
  • 4
  • [ 32707-89-4 ]
  • [ 51762-67-5 ]
  • C17H8F6N2O [ No CAS ]
  • 5
  • [ 94-26-8 ]
  • [ 51762-67-5 ]
  • [ 557-34-6 ]
  • [ 7732-18-5 ]
  • tetrakis (4-carboxylphenoxy) phthalocyaninezinc [ No CAS ]
 

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