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[ CAS No. 80563-86-6 ] {[proInfo.proName]}

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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 80563-86-6
Chemical Structure| 80563-86-6
Chemical Structure| 80563-86-6
Structure of 80563-86-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80563-86-6 ]

CAS No. :80563-86-6 MDL No. :MFCD00052198
Formula : C7H6Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :ZSIYKAQPQRTBPF-UHFFFAOYSA-N
M.W : 225.09 Pubchem ID :522734
Synonyms :

Calculated chemistry of [ 80563-86-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.5
TPSA : 42.52 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0913 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.072 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.95
Solubility : 0.0253 mg/ml ; 0.000112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 80563-86-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 80563-86-6 ]

* 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 [ 80563-86-6 ]
  • Downstream synthetic route of [ 80563-86-6 ]

[ 80563-86-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 87-60-5 ]
  • [ 80563-86-6 ]
Reference: [1] Patent: US4404230, 1983, A,
  • 2
  • [ 133-59-5 ]
  • [ 80563-86-6 ]
Reference: [1] Journal of the Chemical Society, 1921, vol. 119, p. 868[2] Journal of the Chemical Society, 1922, vol. 121, p. 809
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