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[ CAS No. 42908-86-1 ] {[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+
3d Animation Molecule Structure of 42908-86-1
Chemical Structure| 42908-86-1
Chemical Structure| 42908-86-1
Structure of 42908-86-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 42908-86-1 ]

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Product Details of [ 42908-86-1 ]

CAS No. :42908-86-1 MDL No. :MFCD00152348
Formula : C8H6Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :TXZFBHYDQGYOIT-UHFFFAOYSA-N
M.W : 189.04 Pubchem ID :3016395
Synonyms :

Calculated chemistry of [ 42908-86-1 ]

Physicochemical Properties

Num. heavy atoms : 11
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 : 46.39
TPSA : 17.07 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.3
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.165 mg/ml ; 0.00087 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.276 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0196 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 42908-86-1 ]

Signal Word:Danger Class:6.1,8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2927
Hazard Statements:H302-H314-H331-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42908-86-1 ]

* 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 [ 42908-86-1 ]
  • Downstream synthetic route of [ 42908-86-1 ]

[ 42908-86-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42908-86-1 ]
  • [ 85888-81-9 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 610,612
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