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[ CAS No. 352530-21-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 352530-21-3
Chemical Structure| 352530-21-3
Structure of 352530-21-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 352530-21-3 ]

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Product Details of [ 352530-21-3 ]

CAS No. :352530-21-3 MDL No. :MFCD03095112
Formula : C6H4BCl3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MXFWEDVDGXOVRT-UHFFFAOYSA-N
M.W : 225.26 Pubchem ID :4192673
Synonyms :

Calculated chemistry of [ 352530-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.3
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.127 mg/ml ; 0.000565 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.138 mg/ml ; 0.000612 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.162 mg/ml ; 0.000718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 352530-21-3 ]

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 [ 352530-21-3 ]

* 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.

  • Downstream synthetic route of [ 352530-21-3 ]

[ 352530-21-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 352530-21-3 ]
  • [ 38411-20-0 ]
  • [ 38380-05-1 ]
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