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[ CAS No. 173676-59-0 ] {[proInfo.proName]}

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Chemical Structure| 173676-59-0
Chemical Structure| 173676-59-0
Structure of 173676-59-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 173676-59-0 ]

CAS No. :173676-59-0 MDL No. :MFCD09263480
Formula : C8H6Cl2F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 260.04 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 173676-59-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.21
TPSA : 43.09 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) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.02
Log Po/w (WLOGP) : 4.74
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0185 mg/ml ; 0.000071 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.00613 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0828 mg/ml ; 0.000318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 173676-59-0 ]

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 [ 173676-59-0 ]

* 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 [ 173676-59-0 ]
  • Downstream synthetic route of [ 173676-59-0 ]

[ 173676-59-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 383-63-1 ]
  • [ 195372-65-7 ]
  • [ 173676-59-0 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With iodine; magnesium; lithium chloride In tetrahydrofuran at 20℃; for 6 h;
Stage #2: at -15 - 20℃; for 0.5 h;
Stage #3: at 75℃; for 4 h;
Step 2: Synthesis of l-(2-amino-5-chlorophenyl)-2,2,2,-trifluoroethanone hydrochloride from 4-chloro-2-bromo phenyl pivalamide. (0120) To the mixture of Magnesium turnings (leq) and 2 vol of THF were added few particles of iodine for initiating and starting material i.e (4-chloro-2-bromophenyl)pivalamide (1 gr) at room temperature and waited for initiation. Slowly add starting material (dissolved in Ivol of THF) drop wise once initiation was started. Lithium chloride (0.25 mmol) was added to the reaction mixture after completion of addition and stirred for about 6hrs at room temperature. Cooled the reaction mixture to -15°C and ethyl trifluoroacetate (1.4mmol) was added. Raised the temperature of the reaction mixture to 20°C, maintained for about 30 mints and quenched the reaction mixture with ammonium chloride solution. Extracted the reaction mixture with MTBE and combined organic layers were concentrated under reduced pressure. To the crude compound thus obtained was added acetic acid (4 vol) and HC1 (2 vol). Slowly heated the reaction mixture to 75°C and maintained the reaction mixture at the same temperature for about 4hrs. Cooled the reaction mixture to 0-5°C for 2hrs, filtered and washed with Ivol of ethylacetate to afford 70percent of title compound.
Reference: [1] Patent: WO2015/118515, 2015, A1, . Location in patent: Page/Page column 15
  • 2
  • [ 181190-33-0 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: WO2006/98969, 2006, A2, . Location in patent: Page/Page column 35-37
  • 3
  • [ 106-47-8 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: WO2015/118515, 2015, A1,
  • 4
  • [ 108-37-2 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: CN106518636, 2017, A,
  • 5
  • [ 321-31-3 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: CN106518636, 2017, A,
  • 6
  • [ 625-99-0 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: CN106518636, 2017, A,
  • 7
  • [ 541-73-1 ]
  • [ 173676-59-0 ]
Reference: [1] Patent: CN106518636, 2017, A,
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