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Chemical Structure| 652-03-9 Chemical Structure| 652-03-9

Structure of 652-03-9

Chemical Structure| 652-03-9

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CAS No.: 652-03-9

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Product Details of [ 652-03-9 ]

CAS No. :652-03-9
Formula : C8H2F4O4
M.W : 238.09
SMILES Code : O=C(O)C1=C(F)C(F)=C(F)C(F)=C1C(O)=O
MDL No. :MFCD00002407
InChI Key :YJLVXRPNNDKMMO-UHFFFAOYSA-N
Pubchem ID :69544

Safety of [ 652-03-9 ]

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

Computational Chemistry of [ 652-03-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 8.0
Num. H-bond donors 2.0
Molar Refractivity 40.19
TPSA ?

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

74.6 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

0.35
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

1.38
Log Po/w (WLOGP)?

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

3.32
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.

2.62
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

2.42
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.02

Water Solubility

Log S (ESOL):?

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

-2.33
Solubility 1.11 mg/ml ; 0.00467 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.

-2.55
Solubility 0.671 mg/ml ; 0.00282 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

-2.27
Solubility 1.28 mg/ml ; 0.00538 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.

-6.77 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.

0.56

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)

 1.66

Application In Synthesis of [ 652-03-9 ]

* 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 [ 652-03-9 ]

[ 652-03-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1835-65-0 ]
  • [ 652-03-9 ]
YieldReaction ConditionsOperation in experiment
In water; EXAMPLE 2 Synthesis of tetrafluorophthalic acid In 60.0 g of an aqueous solution containing sulfuric acid in a concentration of 70.0percent by weight, 20.0 g (0.100 mol) of the <strong>[1835-65-0]tetrafluorophthalonitrile</strong> obtained in Example 1 was stirred and heated at 157° to 162° C. for 15 hours. The resultant reaction solution was diluted by addition of 15 g of water. The diluted reaction solution was left cooling. The resultant slurry was mixed with 100 ml of ether to extract tetrafluorophthalic acid in the organic layer. This extraction was repeated twice. The ether layer consequently obtained was dried with magnesium sulfate and then evaporated to dryness.
  • 2
  • [ 652-03-9 ]
  • [ 652-12-0 ]
YieldReaction ConditionsOperation in experiment
In 5,5-dimethyl-1,3-cyclohexadiene; EXAMPLE 9 350 g of crude tetrafluorophthalic acid are heated with 800 g of xylene using a water separator, until no further water passes(5 hours). The resulting suspension is allowed to cool and the anhydride which has precipitated is filtered off. 301 g of tetrafluorophthalic anhydride are obtained, the mother liquor, which still contains about 5 g of tetrafluorophthalic anhydride, being used for further dehydrations.
EXAMPLE 3 Synthesis of tetrafluorophthalic anhydride The amount of 20.0 g of tetrafluorophthalic acid (0.0840 mol) was dissolved and left standing for dehydration at temperatures of 160 to 170 C. for three hours. Thereafter, the dehydrated acid was left standing for sublimation at temperatures of 170 to 180 C. under a vacuum (5 Torrs). Consequently, there was obtained 18.0 g of tetrafluorophthalic anhydride.
  • 3
  • [ 827-08-7 ]
  • [ 652-03-9 ]
  • 4
  • [ 652-12-0 ]
  • [ 652-03-9 ]
YieldReaction ConditionsOperation in experiment
82% In water; (2) Synthesis of tetrafluorophthalic acid: After mixing 110 g (0.5 mol) of tetrafluorophthalic anhydride and 150 ml of water, the mixture was refluxed for about one hour. After cooling the reaction mixture, crystals deposited were collected by filtration and dried to provide 97.6 g (yield 82%) of tetrafluorophthalic acid as white crystals. If necessary, the crystals could be further purified by recrystallization from an aqueous 6N hydrochloric acid solution.
With hydrogenchloride; In water; (2) Synthesis of tetrafluorophthalic acid: After mixing 10 g (0.945 mol) of tetrafluorophthalic anhydride obtained in the above step with 60 ml of water, the mixture was stirred for 3 hours at room temperature. Then, the product was extracted twice with 300 ml of ether and the ether layer thus obtained was dried with anhydrous magnesium sulfate and concentrated by distillation to provide 9.7 g (yield 90%) of tetrafluorophthalic acid as white crystals. By recrystalizing the crystals from an aqueous 6N hydrochloric acid solution, crystals having higher purity (99.5%) were obtained.
 

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