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[ CAS No. 1198-55-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1198-55-6
Chemical Structure| 1198-55-6
Structure of 1198-55-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1198-55-6 ]

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Product Details of [ 1198-55-6 ]

CAS No. :1198-55-6 MDL No. :MFCD00002190
Formula : C6H2Cl4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RRBMVWQICIXSEO-UHFFFAOYSA-N
M.W : 247.89 Pubchem ID :14537
Synonyms :
Chemical Name :3,4,5,6-Tetrachlorobenzene-1,2-diol

Calculated chemistry of [ 1198-55-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.53
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 4.29
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.0088 mg/ml ; 0.0000355 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00348 mg/ml ; 0.000014 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0476 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.69

Safety of [ 1198-55-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1198-55-6 ]

* 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.

  • Downstream synthetic route of [ 1198-55-6 ]

[ 1198-55-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1198-55-6 ]
  • [ 363-52-0 ]
  • [ 6309-30-4 ]
  • [ 1608-26-0 ]
  • tri-n-butylammonium bis[3,4,5,6-tetrachlorobenzene-1,2-diolato]mono[3-fluoro-1,2-diolato]phosphate [ No CAS ]
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