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[ CAS No. 81682-38-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 81682-38-4
Chemical Structure| 81682-38-4
Chemical Structure| 81682-38-4
Structure of 81682-38-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 81682-38-4 ]

CAS No. :81682-38-4 MDL No. :MFCD00153890
Formula : C8H6BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPSZXWVBMOMXED-UHFFFAOYSA-N
M.W : 249.49 Pubchem ID :2735550
Synonyms :

Calculated chemistry of [ 81682-38-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.7
TPSA : 37.3 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.45
Solubility : 0.0894 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.116 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.056 mg/ml ; 0.000224 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 81682-38-4 ]

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 [ 81682-38-4 ]

* 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.

  • Downstream synthetic route of [ 81682-38-4 ]

[ 81682-38-4 ] Synthesis Path-Downstream   1~1

  • 1
  • 2-(2-bromo-5-chloro-phenyl)acetic acid [ No CAS ]
  • [ 1370468-36-2 ]
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