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Chemical Structure| 2421-28-5 Chemical Structure| 2421-28-5

Structure of 2421-28-5

Chemical Structure| 2421-28-5

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CAS No.: 2421-28-5

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Product Details of [ 2421-28-5 ]

CAS No. :2421-28-5
Formula : C17H6O7
M.W : 322.23
SMILES Code : O=C(C1=CC2=C(C(OC2=O)=O)C=C1)C3=CC4=C(C(OC4=O)=O)C=C3
MDL No. :MFCD00005923
InChI Key :VQVIHDPBMFABCQ-UHFFFAOYSA-N
Pubchem ID :75498

Safety of [ 2421-28-5 ]

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

Computational Chemistry of [ 2421-28-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 24
Num. arom. heavy atoms 12
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 7.0
Num. H-bond donors 0.0
Molar Refractivity 75.81
TPSA ?

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

103.81 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.93
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

2.0
Log Po/w (WLOGP)?

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

1.54
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.

1.73
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

3.16
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.87

Water Solubility

Log S (ESOL):?

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

-3.34
Solubility 0.149 mg/ml ; 0.000462 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.81
Solubility 0.0503 mg/ml ; 0.000156 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

-4.98
Solubility 0.00338 mg/ml ; 0.0000105 mol/l
Class?

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

Moderately 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.

-6.85 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<0.0
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)

 2.35

Application In Synthesis of [ 2421-28-5 ]

* 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 [ 2421-28-5 ]

[ 2421-28-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 108-31-6 ]
  • tetrakismaleamic acid [ No CAS ]
  • [ 77-86-1 ]
  • [ 2421-28-5 ]
  • [ 557-24-4 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 13 The Tetrakismaleamic Acid 28a This has the structure 28a shown in Scheme II where R3 and R4 are, respectively, STR20 To a magnetically stirred solution of 21 (5.535 g, 0.0075 mole in DMAC (35.0 ml), granular maleic anhydride (1.5375 g, 0.01569 mole) was added. A dark yellow solution obtained just after addition changes to a light yellow color. To this solution, powdered benzophenonetetracarboxylic dianhydride (1.2083 g. 0.00375 mole) was added and stirring continued at ambient temperature for 8-10 hrs. The solution was then poured over crushed ice. The light-yellow solid obtained was filtered, washed with water, and dried to yield tetrakismaleamic acid 28a. By using the appropriate molar proportions of maleic anhydride the maleamic acid 28b was prepared using a similar method.
  • 2
  • [ 78589-34-1 ]
  • [ 2421-28-5 ]
  • [ 119389-05-8 ]
  • C77H58B20N4O9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Under a nitrogen atmosphere, a round bottom flask was charged with the prepared single carboranediamine monomer 1,2-bis (4-aminophenyl) -1,2-o-carborane(5.0000 g, 15.314 mmol) and 30ml DMF,Stir until the diamine monomer is completely dissolved and slowly add BTDA (2.4672 g, 7.657 mmol) and add 17.5 ml DMF to dilute the solution.After 4 h at room temperature, 4-PEPA (3.8014 g, 15.314 mmol) was added and the reaction continued for 12 h to obtain a 20percent solids polyamic acid solution.Additional acetic anhydride (9.43 g, 92.4 mmol) and triethylamine (1.56 g, 15.4 mmol) were added and the reaction was continued for 12 h at room temperature for chemical imidization.After the reaction was completed, the solution was poured into a large amount of deionized water, the precipitate was filtered, and the filter cake was washed with water until the filtrate became neutral.The solid was dried in a vacuum oven at 120°C for 12 h to give a yellow prepolymer, named "oligomer PI-CBA" (structure shown in Figure 8).
  • 3
  • [ 92-87-5 ]
  • [ 2421-28-5 ]
  • [ 119389-05-8 ]
  • C73H38N4O9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Under a nitrogen atmosphere, biphenyldiamine (5.0000 g, 27.14 mmol) and 50 ml DMF were added to a round bottom flaskStir until the diamine monomer is completely dissolved, slowly add BTDA (4.3723 g, 13.57 mmol), and add 18.0 ml DMF to dilute the solution.After 4 h at room temperature, 4-PEPA (6.7367 g, 27.14 mmol) was added.The reaction was continued for 12 hours to obtain a polyamic acid solution having a solid content of 20percent.Additional acetic anhydride (16.88 g, 165.36 mmol) and triethylamine (2.79 g, 27.56 mmol) were addedThe reaction was continued at room temperature for 12 hours for chemical imidization.After the reaction was completed, the solution was poured into a large amount of deionized water, the precipitate was filtered, and the filter cake was washed with water until the filtrate became neutral.The solid was dried in a vacuum oven at 120[deg.] C. for 12 h to give a yellow prepolymer, which was named "oligomer PI-BPA" (structure shown in FIG. 8).
  • 4
  • [ 2799-07-7 ]
  • [ 2421-28-5 ]
  • C61H44N2O9S2 [ No CAS ]
 

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