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[ CAS No. 53-19-0 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 53-19-0
Chemical Structure| 53-19-0
Structure of 53-19-0 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 53-19-0 ]

Product Details of [ 53-19-0 ]

CAS No. :53-19-0 MDL No. :MFCD00000850
Formula : C14H10Cl4 Boiling Point : -
Linear Structure Formula :- InChI Key :JWBOIMRXGHLCPP-UHFFFAOYSA-N
M.W : 320.04 Pubchem ID :4211
Synonyms :
2,4′-DDD;o,p'-DDD;brand name: Lysodren. Lisodren.;Mytotan;Khloditan;Chlodithane;DDD, Chloditan;WR13045;CB313;NSC 38721;1,1-Dichlorodiphenildichloroethane

Calculated chemistry of [ 53-19-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.31
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.16
Log Po/w (XLOGP3) : 6.24
Log Po/w (WLOGP) : 5.93
Log Po/w (MLOGP) : 5.93
Log Po/w (SILICOS-IT) : 6.13
Consensus Log Po/w : 5.48

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.05
Solubility : 0.000285 mg/ml ; 0.00000089 mol/l
Class : Poorly soluble
Log S (Ali) : -6.03
Solubility : 0.000301 mg/ml ; 0.000000941 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.45
Solubility : 0.0000113 mg/ml ; 0.0000000352 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 53-19-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:2811
Hazard Statements:H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53-19-0 ]

* 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 [ 53-19-0 ]
  • Downstream synthetic route of [ 53-19-0 ]

[ 53-19-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 789-02-6 ]
  • [ 53-19-0 ]
  • [ 60617-89-2 ]
  • [ 77008-62-9 ]
  • [ 76690-79-4 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 35, p. 8384 - 8392
  • 2
  • [ 27683-60-9 ]
  • [ 108-90-7 ]
  • [ 53-19-0 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1984, vol. 18, # 6, p. 421 - 422[2] Khimiko-Farmatsevticheskii Zhurnal, 1984, vol. 18, # 6, p. 726 - 727
[3] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
[4] Journal of Organic Chemistry USSR (English Translation), 1976, vol. 12, p. 1926 - 1931[5] Zhurnal Organicheskoi Khimii, 1976, vol. 12, # 9, p. 1973 - 1979
  • 3
  • [ 108-90-7 ]
  • [ 53-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
[2] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
  • 4
  • [ 789-02-6 ]
  • [ 13312-58-8 ]
  • [ 53-19-0 ]
Reference: [1] Analytical Chemistry, 1995, vol. 67, # 15, p. 2691 - 2698
  • 5
  • [ 36692-27-0 ]
  • [ 53-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
  • 6
  • [ 789-02-6 ]
  • [ 53-19-0 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 4597 - 4601
  • 7
  • [ 50-29-3 ]
  • [ 53-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
  • 8
  • [ 10291-39-1 ]
  • [ 53-19-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1976, vol. 12, p. 1926 - 1931[2] Zhurnal Organicheskoi Khimii, 1976, vol. 12, # 9, p. 1973 - 1979
  • 9
  • [ 89-98-5 ]
  • [ 53-19-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1976, vol. 12, p. 1926 - 1931[2] Zhurnal Organicheskoi Khimii, 1976, vol. 12, # 9, p. 1973 - 1979
  • 10
  • [ 7664-93-9 ]
  • [ 27683-60-9 ]
  • [ 108-90-7 ]
  • [ 53-19-0 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1591,1599
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