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[ CAS No. 632-58-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 632-58-6
Chemical Structure| 632-58-6
Structure of 632-58-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 632-58-6 ]

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Product Details of [ 632-58-6 ]

CAS No. :632-58-6 MDL No. :MFCD00053309
Formula : C8H2Cl4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WZHHYIOUKQNLQM-UHFFFAOYSA-N
M.W : 303.91 Pubchem ID :12442
Synonyms :

Calculated chemistry of [ 632-58-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.4
TPSA : 74.6 Ų

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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.7
Log Po/w (MLOGP) : 3.46
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.026 mg/ml ; 0.0000854 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.00554 mg/ml ; 0.0000182 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0769 mg/ml ; 0.000253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.75

Safety of [ 632-58-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 632-58-6 ]

* 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 [ 632-58-6 ]
  • Downstream synthetic route of [ 632-58-6 ]

[ 632-58-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 632-58-6 ]
  • [ 4466-59-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
  • 2
  • [ 632-58-6 ]
  • [ 652-40-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
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