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[ CAS No. 202865-59-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202865-59-6
Chemical Structure| 202865-59-6
Chemical Structure| 202865-59-6
Structure of 202865-59-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 202865-59-6 ]

CAS No. :202865-59-6 MDL No. :MFCD00070754
Formula : C7H5BrF2O Boiling Point : -
Linear Structure Formula :- InChI Key :MFXWQGHKLXJIIP-UHFFFAOYSA-N
M.W : 223.02 Pubchem ID :2736263
Synonyms :

Calculated chemistry of [ 202865-59-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.55
TPSA : 9.23 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0512 mg/ml ; 0.000229 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.151 mg/ml ; 0.000677 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0254 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 202865-59-6 ]

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 [ 202865-59-6 ]

* 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 [ 202865-59-6 ]
  • Downstream synthetic route of [ 202865-59-6 ]

[ 202865-59-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 202865-59-6 ]
  • [ 870779-02-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2007, vol. 5, # 21, p. 3431 - 3433
  • 2
  • [ 202865-59-6 ]
  • [ 5419-55-6 ]
  • [ 7732-18-5 ]
  • [ 870779-02-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2007, vol. 5, # 21, p. 3431 - 3433
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