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[ CAS No. 456-49-5 ] {[proInfo.proName]}

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Chemical Structure| 456-49-5
Chemical Structure| 456-49-5
Structure of 456-49-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 456-49-5 ]

CAS No. :456-49-5 MDL No. :MFCD00000335
Formula : C7H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :MFJNOXOAIFNSBX-UHFFFAOYSA-N
M.W : 126.13 Pubchem ID :9975
Synonyms :

Calculated chemistry of [ 456-49-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.89
TPSA : 9.23 ?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) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.367 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 0.807 mg/ml ; 0.0064 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.218 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 456-49-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1993
Hazard Statements:H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 456-49-5 ]

* 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 [ 456-49-5 ]

[ 456-49-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 456-49-5 ]
  • [ 363-52-0 ]
  • 2
  • [ 456-49-5 ]
  • [ 331-62-4 ]
  • 3
  • [ 456-49-5 ]
  • [ 6557-86-4 ]
  • [ 883717-25-7 ]
YieldReaction ConditionsOperation in experiment
32% EXAMPLE 1; Preparation of 3-cycloheptyl-1,1-dioxo-1H-λ6-benzo[b]thiophen-6-yl sulfamoyl ester; 1st Step; 3.20 g (24 mmol) of AlCl3 are initially introduced in 20 ml of dichloroethane. 1.93 g (12 mmol) of <strong>[6557-86-4]cycloheptanecarbonyl chloride</strong> are added in such a way that the temperature does not rise above 20 C. The mixture is stirred for 20 minutes, and 1.26 g (10 mmol) of 3-fluoroanisole, dissolved in 20 ml of dichloroethane, are then added between 15 and 20 C. The mixture is stirred at room temperature for 1 hour. The reaction mixture is then poured into ice-water, and the organic phase is separated off. It is washed with NaHCO3 solution, then dried using Na2SO4 and evaporated. Purification by column chromatography on silica gel (eluent petroleum ether, low-boiling (PE): dichloromethane (DCM) 8:2) gives 0.80 g (32%) of the desired product.
  • 4
  • [ 456-49-5 ]
  • [ 25015-63-8 ]
  • [ 624741-83-9 ]
  • [ 628692-21-7 ]
  • C13H18BFO3 [ No CAS ]
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