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[ CAS No. 52465-59-5 ]

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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+
3d Animation Molecule Structure of 52465-59-5
Chemical Structure| 52465-59-5
Chemical Structure| 52465-59-5
Structure of 52465-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52465-59-5 ]

CAS No. :52465-59-5 MDL No. :
Formula : C6H3Cl4N Boiling Point : -
Linear Structure Formula :- InChI Key :DGRWKOIUYLWSEV-UHFFFAOYSA-N
M.W :230.91 Pubchem ID :12257871
Synonyms :

Calculated chemistry of [ 52465-59-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.03
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.79
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 2.9
Log Po/w (SILICOS-IT) : 4.26
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0233 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0406 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.0029 mg/ml ; 0.0000126 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 52465-59-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3265
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 52465-59-5 ]

* 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 [ 52465-59-5 ]
  • Downstream synthetic route of [ 52465-59-5 ]

[ 52465-59-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 52465-59-5 ]
  • [ 54718-39-7 ]
Reference: [1] Patent: US3956340, 1976, A,
  • 2
  • [ 52465-59-5 ]
  • [ 54718-39-7 ]
Reference: [1] Patent: US3974166, 1976, A,
  • 3
  • [ 52465-59-5 ]
  • [ 54718-39-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 6, p. 1793 - 1804
  • 4
  • [ 52465-59-5 ]
  • [ 142266-62-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 6, p. 1793 - 1804
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