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[ CAS No. 53473-36-2 ] {[proInfo.proName]}

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Chemical Structure| 53473-36-2
Chemical Structure| 53473-36-2
Structure of 53473-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53473-36-2 ]

CAS No. :53473-36-2 MDL No. :MFCD00674032
Formula : C10H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEIUMLSCWINLBB-UHFFFAOYSA-N
M.W : 218.17 Pubchem ID :3588736
Synonyms :

Calculated chemistry of [ 53473-36-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.8
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 3.87
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.87

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.251 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.152 mg/ml ; 0.000697 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0732 mg/ml ; 0.000336 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 53473-36-2 ]

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

Application In Synthesis of [ 53473-36-2 ]

* 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 [ 53473-36-2 ]
  • Downstream synthetic route of [ 53473-36-2 ]

[ 53473-36-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 53473-36-2 ]
  • [ 68755-37-3 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 389 - 395
[2] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 13052 - 13057
  • 2
  • [ 2062-26-2 ]
  • [ 53473-36-2 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 42, p. 6137 - 6140
[2] Bioorganic and Medicinal Chemistry Letters, 2000, vol. 10, # 14, p. 1519 - 1522
[3] Patent: WO2009/83899, 2009, A2, . Location in patent: Page/Page column 6; 17
[4] Patent: WO2009/83903, 2009, A1, . Location in patent: Page/Page column 6; 17
[5] Patent: EP2168944, 2010, A1, . Location in patent: Page/Page column 47-48
[6] Organic Process Research and Development, 2013, vol. 17, # 12, p. 1531 - 1539
  • 3
  • [ 16642-92-5 ]
  • [ 53473-36-2 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogen In ethanol for 21 h; A mixture of 4-(trifluoromethyl)cinnamic acid (commercially available, 10.0 g, 46.3 mmol) and Pd/C (10 wtpercent, 250 mg) in EtOH (100 mL) was stirred under a hydrogen atmosphere (6 bar) for 21 h. After filtration through Celite and removal of the solvents in vacuo, the desired product was obtained as a white solid (10.1 g, 46.1 mmol, 100percent yield). 1H-NMR (CDCl3) δ: 2.73 (t, J = 7.6 Hz, 2H); 3.03 (t, J = 7.6 Hz, 2H); 7.33 (d, J = 8.0 Hz, 2H); 7.56 (d, J = 8.1 Hz, 2H).
Reference: [1] Patent: WO2010/64212, 2010, A1, . Location in patent: Page/Page column 23
[2] Canadian Journal of Chemistry, 2012, vol. 90, # 9, p. 758 - 761
[3] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 10, p. 3557 - 3567
[4] Patent: US2010/10226, 2010, A1, . Location in patent: Page/Page column 7-8
[5] Patent: US2010/305325, 2010, A1, . Location in patent: Page/Page column 2; 3; 8
[6] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 13052 - 13057
  • 4
  • [ 3984-22-3 ]
  • [ 402-43-7 ]
  • [ 53473-36-2 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 50, p. 11533 - 11540
  • 5
  • [ 128796-39-4 ]
  • [ 79-10-7 ]
  • [ 53473-36-2 ]
Reference: [1] Synlett, 2011, # 17, p. 2517 - 2520
  • 6
  • [ 402-50-6 ]
  • [ 201230-82-2 ]
  • [ 134904-86-2 ]
  • [ 53473-36-2 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 32, p. 3967 - 3970
  • 7
  • [ 923977-13-3 ]
  • [ 53473-36-2 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 389 - 395
  • 8
  • [ 455-19-6 ]
  • [ 53473-36-2 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 2, p. 389 - 395
[2] Chemistry - A European Journal, 2015, vol. 21, # 37, p. 13052 - 13057
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