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[ CAS No. 85342-65-0 ] {[proInfo.proName]}

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HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 85342-65-0
Chemical Structure| 85342-65-0
Chemical Structure| 85342-65-0
Structure of 85342-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 85342-65-0 ]

CAS No. :85342-65-0 MDL No. :MFCD29088000
Formula : C8HCl4NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UTRBHXSKVVPTLY-UHFFFAOYSA-N
M.W : 300.91 Pubchem ID :287359
Synonyms :

Calculated chemistry of [ 85342-65-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.68
TPSA : 57.61 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0453 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.0487 mg/ml ; 0.000162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0345 mg/ml ; 0.000115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 85342-65-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 85342-65-0 ]

* 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 [ 85342-65-0 ]
  • Downstream synthetic route of [ 85342-65-0 ]

[ 85342-65-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 117-08-8 ]
  • [ 85342-65-0 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 1, p. 67 - 70
[2] American Chemical Journal, 1912, vol. 48, p. 495
[3] Organic Letters, 2018, vol. 20, # 11, p. 3296 - 3299
  • 2
  • [ 1571-13-7 ]
  • [ 85342-65-0 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 5, p. 741 - 748
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