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[ CAS No. 42981-08-8 ] {[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| 42981-08-8
Chemical Structure| 42981-08-8
Structure of 42981-08-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42981-08-8 ]

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Product Details of [ 42981-08-8 ]

CAS No. :42981-08-8 MDL No. :MFCD03970382
Formula : C8H5Cl3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :BYTZWANJVUAPNO-UHFFFAOYSA-N
M.W : 223.48 Pubchem ID :316188
Synonyms :

Calculated chemistry of [ 42981-08-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.45
TPSA : 17.07 ?2

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) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0359 mg/ml ; 0.00016 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0398 mg/ml ; 0.000178 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00554 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.42

Safety of [ 42981-08-8 ]

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#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42981-08-8 ]

* 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.

  • Downstream synthetic route of [ 42981-08-8 ]

[ 42981-08-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2039-83-0 ]
  • [ 51-44-5 ]
  • [ 42981-08-8 ]
  • [ 91309-68-1 ]
  • [ 91309-69-2 ]
  • 2
  • [ 2039-83-0 ]
  • [ 42981-08-8 ]
  • [ 113337-38-5 ]
  • [ 91309-68-1 ]
  • [ 91309-69-2 ]
  • 3
  • [ 2039-83-0 ]
  • [ 42981-08-8 ]
  • [ 91309-68-1 ]
  • [ 91309-69-2 ]
  • [ 6287-38-3 ]
  • 4
  • [ 120121-01-9 ]
  • [ 42981-08-8 ]
  • [ 135145-34-5 ]
  • [ 120121-01-9 ]
  • (R)-2-chloro-1-(3,4-dichlorophenyl)ethan-1-ol [ No CAS ]
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