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[ CAS No. 454-90-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 454-90-0
Chemical Structure| 454-90-0
Chemical Structure| 454-90-0
Structure of 454-90-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 454-90-0 ]

CAS No. :454-90-0 MDL No. :MFCD00000385
Formula : C8H7F3O Boiling Point : -
Linear Structure Formula :- InChI Key :XHONYVFDZSPELQ-UHFFFAOYSA-N
M.W : 176.14 Pubchem ID :96691
Synonyms :

Calculated chemistry of [ 454-90-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.94
TPSA : 9.23 Ų

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) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.191 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.349 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0688 mg/ml ; 0.000391 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 454-90-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 454-90-0 ]

* 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 [ 454-90-0 ]
  • Downstream synthetic route of [ 454-90-0 ]

[ 454-90-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 454-90-0 ]
  • [ 400-72-6 ]
Reference: [1] Patent: US5512589, 1996, A,
[2] Synthesis, 2009, # 12, p. 2040 - 2060
  • 2
  • [ 454-90-0 ]
  • [ 400-72-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 72 - 83
  • 3
  • [ 2591-86-8 ]
  • [ 454-90-0 ]
  • [ 106312-36-1 ]
  • [ 1017778-98-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 1, p. 72 - 83
  • 4
  • [ 5419-55-6 ]
  • [ 454-90-0 ]
  • [ 312936-89-3 ]
Reference: [1] Patent: WO2008/12623, 2008, A1, . Location in patent: Page/Page column 70-71
  • 5
  • [ 454-90-0 ]
  • [ 312936-89-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1724 - 1739
  • 6
  • [ 454-90-0 ]
  • [ 73183-34-3 ]
  • [ 479411-93-3 ]
YieldReaction ConditionsOperation in experiment
60% at 90℃; for 96 h; Schlenk technique; Sealed tube; Inert atmosphere A flame-dried 100 mL Schlenk tube was charged with bis(pinacolato)diboron (350 mg, 1.38 mmol), [Ir(COD)Cl]z (12 mg, 0.018 mmol), sodium methoxide (5 mg, 0.09 mmol), and 4,4'-di-tert-butyl-2,2'-dipyridyl (8 mg, 0.03 mmol).
The flask was evacuated, placed under argon, and 3-trifluoromethylanisole (2.5 mL) was added.
The flask was restoppered and evacuated (full vacuum, 2 minutes).
The flask was sealed under vacuum and maintained at 90° C. (oil bath) for 96 h.
Thereafter, the contents were transferred to a round bottom flask with the aid of ethyl acetate and purified by Kugelrohr distillation.
The product, a viscous oil, distills at 120° C. 10 p.m.
Isolated yield 497 mg (1.65 mmol, 60percent).
1H NMR (400 MHz, CDCl3) δ 7.62 (s, 1H); 7.43 (s, 1H); 7.18 (s, 1H); 3.82 (s, 1H); 1.32 (s, 1H).
Reference: [1] Journal of the American Chemical Society, 2018,
[2] Tetrahedron, 2008, vol. 64, # 29, p. 6824 - 6830
[3] Patent: US2016/168151, 2016, A1, . Location in patent: Paragraph 0241
[4] Angewandte Chemie - International Edition, 2002, vol. 41, # 16, p. 3056 - 3058
[5] Organic Letters, 2007, vol. 9, # 5, p. 757 - 760
[6] Organic Letters, 2007, vol. 9, # 5, p. 761 - 764
[7] Journal of the American Chemical Society, 2007, vol. 129, # 50, p. 15434 - 15435
[8] Angewandte Chemie - International Edition, 2002, vol. 41, # 16, p. 3056 - 3058
[9] Journal of Organic Chemistry, 2012, vol. 77, # 9, p. 4402 - 4413
[10] Angewandte Chemie - International Edition, 2013, vol. 52, # 3, p. 933 - 937[11] Angew. Chem., 2012, vol. 125, # 3, p. 967 - 971,5
[12] ACS Catalysis, 2014, vol. 4, # 5, p. 1365 - 1375
[13] Chemistry--A European Journal, 2014, vol. 20, # 37, p. 11680 - 11684,5
[14] Organic Syntheses, 2005, vol. 82, p. 126 - 133
  • 7
  • [ 454-90-0 ]
  • [ 25015-63-8 ]
  • [ 479411-93-3 ]
Reference: [1] Chemical Communications, 2003, # 23, p. 2924 - 2925
[2] Chemical Communications, 2003, # 23, p. 2924 - 2925
[3] Organic Syntheses, 2005, vol. 82, p. 126 - 133
  • 8
  • [ 454-90-0 ]
  • [ 871332-97-7 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 5, p. 757 - 760
[2] Organic Letters, 2007, vol. 9, # 5, p. 761 - 764
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