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[ CAS No. 64628-73-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64628-73-5
Chemical Structure| 64628-73-5
Chemical Structure| 64628-73-5
Structure of 64628-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64628-73-5 ]

CAS No. :64628-73-5 MDL No. :MFCD00190126
Formula : C7H5ClF3NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZPKUUNGPBSRPRM-UHFFFAOYSA-N
M.W :211.57 Pubchem ID :2773843
Synonyms :

Calculated chemistry of [ 64628-73-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.54
TPSA : 35.25 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) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.109 mg/ml ; 0.000514 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0722 mg/ml ; 0.000341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.29
Solubility : 0.109 mg/ml ; 0.000515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 64628-73-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64628-73-5 ]

* 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 [ 64628-73-5 ]
  • Downstream synthetic route of [ 64628-73-5 ]

[ 64628-73-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7772-99-8 ]
  • [ 64628-73-5 ]
Reference: [1] Patent: US6323155, 2001, B1,
  • 2
  • [ 64628-73-5 ]
  • [ 7787-70-4 ]
  • [ 95668-21-6 ]
Reference: [1] Patent: US6323155, 2001, B1,
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