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Chemical Structure| 345-83-5 Chemical Structure| 345-83-5

Structure of 4-Fluorobenzophenone
CAS No.: 345-83-5

Chemical Structure| 345-83-5

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Product Details of [ 345-83-5 ]

CAS No. :345-83-5
Formula : C13H9FO
M.W : 200.21
SMILES Code : O=C(C1=CC=C(F)C=C1)C2=CC=CC=C2
MDL No. :MFCD00000352
InChI Key :OGTSHGYHILFRHD-UHFFFAOYSA-N
Pubchem ID :67663

Safety of [ 345-83-5 ]

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

Computational Chemistry of [ 345-83-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 12
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 56.27
TPSA ?

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

17.07 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.25
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

3.53
Log Po/w (WLOGP)?

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

3.48
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.

3.4
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

3.82
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.29

Water Solubility

Log S (ESOL):?

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

-3.77
Solubility 0.0344 mg/ml ; 0.000172 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.

-3.57
Solubility 0.0535 mg/ml ; 0.000267 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

-5.15
Solubility 0.00143 mg/ml ; 0.00000713 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

 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

 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

 No
Log Kp (skin permeation)?

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

-5.01 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

0.0 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<2.0
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)

 1.44

Application In Synthesis of [ 345-83-5 ]

* 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 [ 345-83-5 ]

[ 345-83-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 64-17-5 ]
  • [ 345-83-5 ]
  • [ 27982-06-5 ]
  • 2
  • [ 345-83-5 ]
  • [ 42019-78-3 ]
  • poly(ether ketone) [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% Example 5; The experimental procedure of Example 4 was repeated with the exception that the distillate mixture of CHBP and DPS02 obtained from Example 3 was directly used after analyzing the content of CHBP in it. The batch size was adjusted to 0.5 mole (116.3 g) CHBP as in Example 4 and the process was continued in the same way. The weight of product obtained was 94 g, i.e. a weight yield of 96percent. The inherent viscosity measured as a 0.25percent solution in 98percent H2SO4 was 0.93 dl/g.
95% Example 4; 116.3 g of the distilled CHBP obtained from Example 2 was mixed with 300 g of diphenyl sulfone in a polymerization reactor. The reactor consisted of a 3" dia HastelloyRTM-C cylindrical vessel with an oil heating jacket arrangement. The stirrer was of a helical type made of the same HastelloyRTM-C material. The stirrer motor was provided with a sensor arrangement for measuring the torque developed during the polymerization reaction and to indicate the viscosity level of the reaction mixture. A thermocouple temperature indicator was present in the reactor to measure the reaction mixture temperature. Provision for N2 gas purging of the reactor was also made. To the reaction mixture, 0.2625 moles of K2CO3 (36.30 g) passable through a 200 mesh sieve was added at 135°C. The mixture was heated to 200°C and maintained for one hour under an N2 atmosphere to facilitate the dehydration of the mixture. The temperature was then increased to 300°C over 1.5 hrs and maintained for 2 hrs. The temperature was then further raised to 330°C over 1 hr and maintained at this temperature to build the required viscosity of the reaction mixture. When the required viscosity was reached, the polymer was end capped by adding 1 molepercent of 4-fluoro benzophenone and maintaining for 0.5 hrs. The reaction mixture was cooled to 300°C and discharged into another vessel containing 2 It of chlorobenzene solvent kept stirred at 130°C. The mixture was filtered at 130° and the cake refluxed with chlorobenzene and filtered. The process was repeated 4 or 5 times until all the DPS02 solvent was leached out. The cake was further refluxed with water to remove mineral salts and dried to give 93 g of solids - a yield of 95percent PEK polymer. The solids as a 0.25percent solution in 98percent H2SO4 had an inherent viscosity of 0.92 dl/g.
  • 3
  • [ 347-84-2 ]
  • [ 345-83-5 ]
  • 4
  • [ 55095-26-6 ]
  • [ 345-83-5 ]
 

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