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[ CAS No. 62593-17-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 62593-17-3
Chemical Structure| 62593-17-3
Chemical Structure| 62593-17-3
Structure of 62593-17-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62593-17-3 ]

CAS No. :62593-17-3 MDL No. :MFCD00174313
Formula : C7H4Cl2F3N Boiling Point : -
Linear Structure Formula :- InChI Key :OCJPQZFOBGQYEA-UHFFFAOYSA-N
M.W : 230.02 Pubchem ID :1268255
Synonyms :

Calculated chemistry of [ 62593-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.87
TPSA : 26.02 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 4.75
Log Po/w (MLOGP) : 3.71
Log Po/w (SILICOS-IT) : 3.44
Consensus Log Po/w : 3.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0491 mg/ml ; 0.000213 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.0571 mg/ml ; 0.000248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0158 mg/ml ; 0.0000685 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 62593-17-3 ]

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 [ 62593-17-3 ]

* 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 [ 62593-17-3 ]
  • Downstream synthetic route of [ 62593-17-3 ]

[ 62593-17-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 54773-20-5 ]
  • [ 62593-17-3 ]
  • [ 6303-21-5 ]
  • [ 54773-19-2 ]
YieldReaction ConditionsOperation in experiment
78.2% With sulfuric acid; aniline; sodium nitrite In water 49.3 g of water, 15.8 g of 50percent hypophosphorous acid (0.120 mol) and 0.13 g of copper sulfate pentahydrate (0.52*10-3 mol) are loaded into a 500 ml reactor.
19.5 g of concentrated sulfuric acid (0.195 mol) are then added at room temperature.
23 g of 2-amino-3,5-dichlorotrifluoromethylbenzene (0.100 mol) are then added over 25 minutes at about 25° C., followed by addition of 17.1 g of 41.5percent sodium nitrite solution.
The temperature is maintained at a maximum of 30° C. throughout this exothermic addition, and then at 25° C. for 1 hour.
The organic phase is then separated out after settling has taken place and is washed with water.
A mixture is finally obtained consisting of 22.8percent aniline and 72.3percent 3,5-dichlorotrifluoromethylbenzene.
The degree of conversion of the starting material was 78.2percent and the true yield of dichlorotrifluoromethylbenzene is 74.0percent.
Reference: [1] Patent: US6191309, 2001, B1,
  • 2
  • [ 108-90-7 ]
  • [ 88-17-5 ]
  • [ 62593-17-3 ]
Reference: [1] Patent: US6191309, 2001, B1,
  • 3
  • [ 88-17-5 ]
  • [ 62593-17-3 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 22, p. 4809 - 4820
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