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[ CAS No. 452-64-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 452-64-2
Chemical Structure| 452-64-2
Chemical Structure| 452-64-2
Structure of 452-64-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 452-64-2 ]

CAS No. :452-64-2 MDL No. :MFCD00039217
Formula : C8H9F Boiling Point : -
Linear Structure Formula :- InChI Key :WYHBENDEZDFJNU-UHFFFAOYSA-N
M.W : 124.16 Pubchem ID :253306
Synonyms :

Calculated chemistry of [ 452-64-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.33
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.219 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.667 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0487 mg/ml ; 0.000393 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 452-64-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 452-64-2 ]

* 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.

  • Upstream synthesis route of [ 452-64-2 ]
  • Downstream synthetic route of [ 452-64-2 ]

[ 452-64-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 452-64-2 ]
  • [ 320-97-8 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: With potassium permanganate; water In <i>tert</i>-butyl alcoholHeating / reflux
Preparation of B: 4-Fluoro-l,2-dimethyl benzene A (50.Og, 402.7mmol) and a large excess of KMnO4 (40Og, 2.54mol) are dissolved in 150OmL of a water/t-butanol (70/30percent, v/v) mixture. The reaction mixture is refluxed overnight. EtOH (90OmL) is added to destroy unreacted KMnO4 and the alcohols are distilled off. The resulting brown suspension is filtered through a celite pad. The colorless solution is concentrated and acidified with cone. HCl to pH 1. The product is filtered and the aqueous phase is extracted with EtOAc and dried over Na2SO4. 70.Og (94percent) of white solid B is obtained after evaporation under reduced pressure.1H-NMR (400 MHz, DMSO-d6): δ 7.39 (m, IH), 7.63 (br s, IH), 7.99 (br s, IH).
Reference: [1] Patent: WO2008/151211, 2008, A1, . Location in patent: Page/Page column 54
[2] Australian Journal of Chemistry, 1976, vol. 29, p. 2571 - 2581
  • 2
  • [ 452-64-2 ]
  • [ 461-97-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1978, vol. 14, # 9, p. 1782 - 1788[2] Zhurnal Organicheskoi Khimii, 1978, vol. 14, # 9, p. 1922 - 1929
  • 3
  • [ 95-47-6 ]
  • [ 452-64-2 ]
  • [ 62037-88-1 ]
  • [ 443-82-3 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7347 - 7350
  • 4
  • [ 95-47-6 ]
  • [ 452-64-2 ]
  • [ 443-82-3 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 36, p. 8129 - 8138
  • 5
  • [ 67-56-1 ]
  • [ 452-64-2 ]
  • [ 398-62-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, # 6, p. 1112 - 1118[2] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 6, p. 1230 - 1237
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