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[ CAS No. 1165-91-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 1165-91-9
Chemical Structure| 1165-91-9
Structure of 1165-91-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1165-91-9 ]

CAS No. :1165-91-9 MDL No. :MFCD00043061
Formula : C14H4Cl6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :GEVPIWPYWJZSPR-UHFFFAOYSA-N
M.W : 448.90 Pubchem ID :160567
Synonyms :
Bis(2,4,6-trichlorophenyl) oxalate

Calculated chemistry of [ 1165-91-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 94.21
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.77
Log Po/w (XLOGP3) : 7.28
Log Po/w (WLOGP) : 6.12
Log Po/w (MLOGP) : 5.74
Log Po/w (SILICOS-IT) : 6.24
Consensus Log Po/w : 5.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.25
Solubility : 0.0000253 mg/ml ; 0.0000000563 mol/l
Class : Poorly soluble
Log S (Ali) : -8.21
Solubility : 0.00000277 mg/ml ; 0.0000000062 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.87
Solubility : 0.00000613 mg/ml ; 0.0000000136 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.41

Safety of [ 1165-91-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P273-P301+P312-P305+P351+P338-P314 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1165-91-9 ]

* 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 [ 1165-91-9 ]
  • Downstream synthetic route of [ 1165-91-9 ]

[ 1165-91-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-37-8 ]
  • [ 88-06-2 ]
  • [ 1165-91-9 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 5, p. 1730 - 1738
[2] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2009, vol. 74, # 1, p. 205 - 209
[3] Tetrahedron, 2011, vol. 67, # 36, p. 6927 - 6933
[4] Reactive and Functional Polymers, 2010, vol. 70, # 5, p. 306 - 313
[5] Journal of Fluorescence, 2012, vol. 22, # 5, p. 1209 - 1216
[6] Journal of Photochemistry and Photobiology A: Chemistry, 2013, vol. 252, p. 222 - 231
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