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[ CAS No. 3300-51-4 ] {[proInfo.proName]}

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Chemical Structure| 3300-51-4
Chemical Structure| 3300-51-4
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Product Details of [ 3300-51-4 ]

CAS No. :3300-51-4 MDL No. :MFCD00010220
Formula : C8H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :PRDBLLIPPDOICK-UHFFFAOYSA-N
M.W : 175.15 Pubchem ID :76804
Synonyms :

Calculated chemistry of [ 3300-51-4 ]

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 : 1.0
Molar Refractivity : 39.12
TPSA : 26.02 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.679 mg/ml ; 0.00388 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.23 mg/ml ; 0.00704 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0827 mg/ml ; 0.000472 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 3300-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3300-51-4 ]

* 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 [ 3300-51-4 ]
  • Downstream synthetic route of [ 3300-51-4 ]

[ 3300-51-4 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 3300-51-4 ]
  • [ 1891-90-3 ]
  • [ 189245-79-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 36, p. 7150 - 7158
  • 2
  • [ 3300-51-4 ]
  • [ 1891-90-3 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 5, p. 1067 - 1071
[2] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 260 - 266
  • 3
  • [ 3300-51-4 ]
  • [ 455-18-5 ]
  • [ 1891-90-3 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 49, p. 6457 - 6459
  • 4
  • [ 455-18-5 ]
  • [ 3300-51-4 ]
Reference: [1] Synlett, 2001, # 10, p. 1623 - 1625
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14653 - 14657[3] Angew. Chem., 2016, vol. 128, # 47, p. 14873 - 14877,5
[4] Chemical Science, 2018, vol. 9, # 45, p. 8553 - 8560
[5] Chemistry - A European Journal, 2016, vol. 22, # 14, p. 4991 - 5002
[6] Chemical Communications, 2014, vol. 50, # 40, p. 5391 - 5393
[7] Patent: US2016/145193, 2016, A1, . Location in patent: Paragraph 0052
[8] Advanced Synthesis and Catalysis, 2018, vol. 360, # 18, p. 3544 - 3552
[9] Journal of the American Chemical Society, 2015, vol. 137, # 28, p. 8888 - 8891
[10] ChemCatChem, 2017, vol. 9, # 4, p. 559 - 563
[11] Journal of Medicinal Chemistry, 1967, vol. 10, p. 833 - 840
[12] Journal of medicinal chemistry, 1973, vol. 16, # 2, p. 101 - 106
[13] Journal of Medicinal Chemistry, 1986, vol. 29, # 7, p. 1302 - 1305
[14] Chemistry - A European Journal, 2008, vol. 14, # 31, p. 9491 - 9494
[15] Chemistry - A European Journal, 2013, vol. 19, # 14, p. 4437 - 4440
[16] Catalysis Science and Technology, 2014, vol. 4, # 3, p. 629 - 632
[17] European Journal of Organic Chemistry, 2015, vol. 2015, # 27, p. 5944 - 5948
[18] Catalysis Science and Technology, 2016, vol. 6, # 13, p. 4768 - 4772
[19] ChemCatChem, 2016, vol. 8, # 7, p. 1329 - 1334
[20] ChemSusChem, 2017, vol. 10, # 5, p. 842 - 846
[21] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
[22] Catalysis Science and Technology, 2018, vol. 8, # 2, p. 499 - 507
  • 5
  • [ 16939-49-4 ]
  • [ 3300-51-4 ]
YieldReaction ConditionsOperation in experiment
93.6% With hydrogenchloride In methanol 5.00 g (26.4 mmol) of this 4-trifluoromethylbenzaldehyde oxime were dissolved in methanol followed by the addition of 4.0 g (109.7 mmol) of hydrogen chloride gas and 252 mg of the same catalyst as that of Example 1 and stirring for 3 hours in a hydrogen atmosphere at 10 atm and room temperature (approx. 250° C.).
After removing the catalyst, ether was added to the reaction liquid, and the reaction liquid was neutralized with aqueous sodium hydroxide solution.
As a result of analyzing the separated ether layer by gas chromatography, 4-trifluoromethylbenzylamine was formed at a yield of 93.6percent.
Reference: [1] Patent: US6331649, 2001, B1,
[2] Patent: WO2009/62949, 2009, A1, . Location in patent: Page/Page column 10-11
  • 6
  • [ 455-19-6 ]
  • [ 3300-51-4 ]
Reference: [1] Science, 2017, vol. 358, # 6361, p. 326 - 332
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6197 - 6208
[3] Organic and Biomolecular Chemistry, 2016, vol. 14, # 39, p. 9306 - 9311
[4] Organic and Biomolecular Chemistry, 2016, vol. 14, # 45, p. 10599 - 10619
[5] Green Chemistry, 2017, vol. 19, # 3, p. 789 - 794
  • 7
  • [ 66046-34-2 ]
  • [ 3300-51-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 45, p. 10599 - 10619
[2] Journal of Medicinal Chemistry, 1984, vol. 27, # 9, p. 1111 - 1118
[3] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6197 - 6208
  • 8
  • [ 455-19-6 ]
  • [ 349-95-1 ]
  • [ 3300-51-4 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 9
  • [ 455-19-6 ]
  • [ 2627-86-3 ]
  • [ 3300-51-4 ]
  • [ 98-86-2 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 100, p. 32 - 39
  • 10
  • [ 1891-90-3 ]
  • [ 3300-51-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 7, p. 1662 - 1666
  • 11
  • [ 455-18-5 ]
  • [ 1005788-49-7 ]
  • [ 3300-51-4 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 20, p. 10939 - 10944
  • 12
  • [ 1202001-89-5 ]
  • [ 3300-51-4 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 26, p. 3374 - 3377
  • 13
  • [ 1146365-23-2 ]
  • [ 3300-51-4 ]
Reference: [1] Patent: WO2010/73235, 2010, A1, . Location in patent: Page/Page column 72-73
  • 14
  • [ 222716-19-0 ]
  • [ 3300-51-4 ]
Reference: [1] Green Chemistry, 2009, vol. 11, # 12, p. 1973 - 1978
  • 15
  • [ 114444-46-1 ]
  • [ 3300-51-4 ]
  • [ 124225-44-1 ]
Reference: [1] Journal of the American Chemical Society, 1990, vol. 112, # 2, p. 779 - 786
  • 16
  • [ 1146365-12-9 ]
  • [ 1146365-23-2 ]
  • [ 1215290-56-4 ]
  • [ 3300-51-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2010, vol. 45, # 2, p. 623 - 638
  • 17
  • [ 100-46-9 ]
  • [ 3300-51-4 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 18
  • [ 109-73-9 ]
  • [ 3300-51-4 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 19
  • [ 3300-51-4 ]
  • [ 90390-11-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[2] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
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