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[ CAS No. 351-35-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 351-35-9
Chemical Structure| 351-35-9
Chemical Structure| 351-35-9
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Product Details of [ 351-35-9 ]

CAS No. :351-35-9 MDL No. :MFCD00004339
Formula : C9H7F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BLXXCCIBGGBDHI-UHFFFAOYSA-N
M.W : 204.15 Pubchem ID :67695
Synonyms :

Calculated chemistry of [ 351-35-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.99
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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.272 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.181 mg/ml ; 0.000885 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.175 mg/ml ; 0.000855 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 351-35-9 ]

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 [ 351-35-9 ]

* 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 [ 351-35-9 ]
  • Downstream synthetic route of [ 351-35-9 ]

[ 351-35-9 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 351-35-9 ]
  • [ 455-01-6 ]
Reference: [1] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[2] Journal of the American Chemical Society, 1982, vol. 104, # 7, p. 1937 - 1951
[3] Journal of Medicinal Chemistry, 2002, vol. 45, # 19, p. 4321 - 4335
[4] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
[5] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 2, p. 131 - 134
  • 2
  • [ 2338-76-3 ]
  • [ 351-35-9 ]
YieldReaction ConditionsOperation in experiment
87%
Stage #1: Heating / reflux
Stage #2: With hydrogenchloride In water
A solution of [3-(trifluoromethyl)phenyl]acetonitrile (5.4 g, 0.03 mmol) and NaOH (6g, 0.15 mmol) in water was refluxed overnight. After cooling, the pH was adjusted to 2 with dilute HCI. The precipitate was filtered, washed with water and dried to give the title compound as a solid (5.2 g, 87percent). 1H NMR (300 MHz, DMSO, ppm) δ: 7.6 (m, 4H), 3.7 (s, 2H).
Reference: [1] Patent: WO2008/104524, 2008, A1, . Location in patent: Page/Page column 49
[2] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[3] Arzneimittel Forschung, 1965, vol. 15, p. 1251 - 1253
[4] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
[5] Journal of the American Chemical Society, 1982, vol. 104, # 7, p. 1937 - 1951
[6] Patent: US2005/234046, 2005, A1, . Location in patent: Page/Page column 97
[7] Patent: US2017/174613, 2017, A1, . Location in patent: Paragraph 0153
  • 3
  • [ 201230-82-2 ]
  • [ 705-29-3 ]
  • [ 351-35-9 ]
YieldReaction ConditionsOperation in experiment
71%
Stage #1: With C28H22CoN4O6 In butan-1-ol at 60℃; for 2 h; Glovebox; High pressure; Green chemistry
Stage #2: With tetra-(n-butyl)ammonium iodide; sodium hydroxide In butan-1-ol at 60℃; for 22 h; Glovebox; High pressure; Green chemistry
General procedure: A 100 mL reactor equipped with Teflon-coated magnetic stir bars was charged with n-Butyl alcohol (20 mL) and the catalyst (0.5 mmol). The reactor was then taken out of the glove box and pressured with carbon monoxide (1 atm). The mixture was stirred 2 h at 60 °C, cooled to ambient temperature and slowly vented. After benzyl chloride (10 mmol), NaOH (15 mL, 15percent), and TBAI (0.25 mmol) were added, the reactor was sealed and the reaction mixtures were stirred for 22 h at 60 °C under carbon monoxide (1 atm). After the reaction, the water phase was detached and washing the organic phase three times with H2O (3×5 mL), the combined water layer was washed with Et2O, then the resulting solution was cooled to 0 °C and adjusted to pH=1–2 with HCl (6 mol/L). The product was filtered, dried in RT, and then recrystallized.
Reference: [1] Tetrahedron, 2013, vol. 69, # 35, p. 7264 - 7268
  • 4
  • [ 705-29-3 ]
  • [ 351-35-9 ]
Reference: [1] Journal of medicinal chemistry, 1968, vol. 11, # 6, p. 1258 - 1262
[2] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 5
  • [ 124-38-9 ]
  • [ 705-29-3 ]
  • [ 351-35-9 ]
Reference: [1] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 27, p. 4665 - 4668
  • 6
  • [ 349-75-7 ]
  • [ 351-35-9 ]
Reference: [1] Arzneimittel Forschung, 1965, vol. 15, p. 1251 - 1253
[2] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
  • 7
  • [ 2003-14-7 ]
  • [ 351-35-9 ]
Reference: [1] Canadian Journal of Chemistry, 1992, vol. 70, # 3, p. 992 - 999
  • 8
  • [ 402-26-6 ]
  • [ 351-35-9 ]
Reference: [1] Arzneimittel Forschung, 1965, vol. 15, p. 1251 - 1253
  • 9
  • [ 402-23-3 ]
  • [ 351-35-9 ]
Reference: [1] Arzneimittel Forschung, 1965, vol. 15, p. 1251 - 1253
  • 10
  • [ 454-92-2 ]
  • [ 351-35-9 ]
Reference: [1] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
  • 11
  • [ 67-56-1 ]
  • [ 143659-30-7 ]
  • [ 351-35-9 ]
  • [ 5903-23-1 ]
Reference: [1] Canadian Journal of Chemistry, 1992, vol. 70, # 3, p. 992 - 999
[2] Canadian Journal of Chemistry, 1992, vol. 70, # 3, p. 992 - 999
  • 12
  • [ 67-56-1 ]
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
YieldReaction ConditionsOperation in experiment
100% Heating / reflux To a solution of (3-Trifluoromethyl-phenyl)-acetic acid in methanol (1200 mL) was added concentrated sulfuric acid (50 mL). The mixture was heated at reflux overnight. The solution was concentrated in vacuo and water (600 mL) was added to the residue. The solution was extracted with ethyl acetate (3.x.400 mL) and the organic layer was washed with water. The solution was dried over anhydrous sodium sulfate and purified with column chromatography (ethyl acetate: petroleum ether=1:20) to give the product (108 g, 100percent) as a yellow oil.
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 13, p. 2843 - 2866
[2] Patent: US2005/234046, 2005, A1, . Location in patent: Page/Page column 97
[3] Helvetica Chimica Acta, 1971, vol. 54, p. 868 - 897
[4] Tetrahedron Letters, 2018, vol. 59, # 22, p. 2161 - 2166
[5] Patent: US2479295, 1946, ,
  • 13
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 548 - 551
  • 14
  • [ 186581-53-3 ]
  • [ 351-35-9 ]
  • [ 62451-84-7 ]
Reference: [1] Journal of the American Chemical Society, 1977, vol. 99, # 9, p. 3059 - 3067
  • 15
  • [ 351-35-9 ]
  • [ 1337531-36-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 16, p. 7193 - 7207
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