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[ CAS No. 51527-73-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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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| 51527-73-2
Chemical Structure| 51527-73-2
Structure of 51527-73-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51527-73-2 ]

CAS No. :51527-73-2 MDL No. :MFCD00052973
Formula : C6H2Cl4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WHJAQKAAIOHCGN-UHFFFAOYSA-N
M.W : 279.96 Pubchem ID :521335
Synonyms :

Calculated chemistry of [ 51527-73-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.56
TPSA : 42.52 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 4.66
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0152 mg/ml ; 0.0000544 mol/l
Class : Moderately soluble
Log S (Ali) : -4.42
Solubility : 0.0107 mg/ml ; 0.0000381 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.0046 mg/ml ; 0.0000164 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 51527-73-2 ]

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 [ 51527-73-2 ]

* 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 [ 51527-73-2 ]
  • Downstream synthetic route of [ 51527-73-2 ]

[ 51527-73-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108-70-3 ]
  • [ 51527-73-2 ]
Reference: [1] Australian Journal of Chemistry, 1987, vol. 40, # 12, p. 2133 - 2136
[2] Journal of the Chemical Society, 1960, p. 3063 - 3069
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[4] Australian Journal of Chemistry, 1974, vol. 27, p. 171 - 178
[5] Journal of the Chemical Society, 1960, p. 3063 - 3069
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