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[ CAS No. 97760-76-4 ] {[proInfo.proName]}

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Chemical Structure| 97760-76-4
Chemical Structure| 97760-76-4
Structure of 97760-76-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 97760-76-4 ]

CAS No. :97760-76-4 MDL No. :MFCD09907719
Formula : C9H7ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :GVPVKKWXJXESIC-UHFFFAOYSA-N
M.W : 237.61 Pubchem ID :13355511
Synonyms :

Calculated chemistry of [ 97760-76-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.05
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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.44
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.23 mg/ml ; 0.000967 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.244 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.031 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 97760-76-4 ]

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 [ 97760-76-4 ]

* 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 [ 97760-76-4 ]
  • Downstream synthetic route of [ 97760-76-4 ]

[ 97760-76-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 63498-15-7 ]
  • [ 105-53-3 ]
  • [ 97760-76-4 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: With ethanol; magnesium In tetrahydrofuranHeating / reflux
Stage #2: for 3 h; Heating / reflux
Stage #3: for 2.5 h; Heating / reflux
b.
4-amino-3-chloro-5-trifluoromethyl-acetophenone
To reaction flask 1.31g (0.0535mol) of magnesium turnings, 1.6ml of absolute ethanol and 0.12ml of carbon tetrachloride were added at room temperature..
Heated, 14.6ml of absolute tetrahydrofuran were added at such a rate that refluxing was maintained..
Under continued refluxing and stirring a mixture of 8.1ml(0.0534mol) of diethyl malonate, 4.8ml of absolute ethanol and 5.6ml of tetrahydrofuran was added dropwise over 1h, followed by reflux for 2h. 13.1g (0.051mol) 4-amino-3-chloro-5-trifluoromethyl-benzoyl chloride was dissolved in 43.5ml tetrahydrofuran, and was added dropwise to above reaction solution over 0.5h..
After added, continue to reflux for 2h..
After cooling to room temperature, 2N sulfuric acid were dropped to adjust PH to 2..
Organic phase was separated, evaporated under reduced pressure to obtain oil..
A mixture of 45.8ml of glacial acetic acid, 30.6ml of water and 5.7ml of concentrated sulfuric acid was added, refluxed with heating for 5h..
Evaporated under reduced pressure to remove solvent..
The solid obtained was dissolved in chloroform..
Reference: [1] Patent: EP1439164, 2004, A1, . Location in patent: Page 4
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2010, vol. 53, # 13, p. 779 - 781
  • 2
  • [ 97776-04-0 ]
  • [ 97760-76-4 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1984, vol. 34, # 11 A, p. 1612 - 1624
  • 3
  • [ 95656-52-3 ]
  • [ 97760-76-4 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2010, vol. 53, # 13, p. 779 - 781
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