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[ CAS No. 345-83-5 ] {[proInfo.proName]}

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Chemical Structure| 345-83-5
Chemical Structure| 345-83-5
Structure of 345-83-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 345-83-5 ]

CAS No. :345-83-5 MDL No. :MFCD00000352
Formula : C13H9FO Boiling Point : No data available
Linear Structure Formula :C6H5C(O)C6H4F InChI Key :OGTSHGYHILFRHD-UHFFFAOYSA-N
M.W : 200.21 Pubchem ID :67663
Synonyms :

Calculated chemistry of [ 345-83-5 ]      Expand+

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 : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 3.4
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0344 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0535 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00143 mg/ml ; 0.00000713 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 345-83-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

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

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  • [ 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.
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  • 4
  • [ 55095-26-6 ]
  • [ 345-83-5 ]
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