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[ CAS No. 25199-84-2 ] {[proInfo.proName]}

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Chemical Structure| 25199-84-2
Chemical Structure| 25199-84-2
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Product Details of [ 25199-84-2 ]

CAS No. :25199-84-2 MDL No. :MFCD03407380
Formula : C10H6F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :UUROBWTVZZNDFD-UHFFFAOYSA-N
M.W : 213.16 Pubchem ID :2759347
Synonyms :

Calculated chemistry of [ 25199-84-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.77
TPSA : 33.12 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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0658 mg/ml ; 0.000309 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.0826 mg/ml ; 0.000388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0204 mg/ml ; 0.0000957 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 25199-84-2 ]

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 [ 25199-84-2 ]

* 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 [ 25199-84-2 ]
  • Downstream synthetic route of [ 25199-84-2 ]

[ 25199-84-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 62-53-3 ]
  • [ 372-31-6 ]
  • [ 25199-84-2 ]
YieldReaction ConditionsOperation in experiment
46.5%
Stage #1: at 110℃; for 1 h;
Stage #2: With sulfuric acid In water at 90℃; for 1 h;
A mixture of aniline (9.30 g, 100 mmol) and ethyl 4,4,4-trifluoro-3-oxobutanoate (36.8 g, 200 mmol) was stirred at 110 °C for 1 hour. The reaction mixture was concentrated under reduced pressure, and then diluted with water (20 mL). Conc. H2S04 (110 g, 1.13 mol) was added carefully and the mixture stirred at 90°C forhour, then cooled to room temperature and poured into ice water (500 mL). The precipitate was collected by filtration, and then recrystallised from ethanol (50 mL) to give the title compound (9.90 g, 46.5percent yield) as a white solid. ‘H NMR (400 MHz, DMSO-d6): 12.34 (bs, 1H), 7.75 (m, 2H), 7.45 (d, 1H), 7.32 (m, 1H), 6.99 (s, 1H). MS mlz 214.20 [M+Hjt
Reference: [1] Synthesis, 2003, # 13, p. 2005 - 2010
[2] Patent: WO2018/165385, 2018, A1, . Location in patent: Paragraph 00362
[3] European Journal of Organic Chemistry, 2003, # 11, p. 2115 - 2121
[4] Patent: US2012/214803, 2012, A1, . Location in patent: Page/Page column 172
[5] Patent: US2008/275057, 2008, A1, . Location in patent: Page/Page column 86
  • 2
  • [ 836-31-7 ]
  • [ 25199-84-2 ]
Reference: [1] European Journal of Organic Chemistry, 2004, # 1, p. 54 - 63
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6143 - 6146
  • 3
  • [ 25199-84-2 ]
  • [ 328956-38-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6143 - 6146
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1527 - 1531
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