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[ CAS No. 56961-75-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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 56961-75-2
Chemical Structure| 56961-75-2
Chemical Structure| 56961-75-2
Structure of 56961-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56961-75-2 ]

CAS No. :56961-75-2 MDL No. :MFCD00010860
Formula : C7H3Cl3O Boiling Point : -
Linear Structure Formula :- InChI Key :DJYRZTCLVDKWBL-UHFFFAOYSA-N
M.W : 209.46 Pubchem ID :92596
Synonyms :

Calculated chemistry of [ 56961-75-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.86
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) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0609 mg/ml ; 0.000291 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.104 mg/ml ; 0.000498 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0132 mg/ml ; 0.0000631 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 56961-75-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56961-75-2 ]

* 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 [ 56961-75-2 ]
  • Downstream synthetic route of [ 56961-75-2 ]

[ 56961-75-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 68-12-2 ]
  • [ 120-82-1 ]
  • [ 35696-87-8 ]
  • [ 56961-75-2 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 30, p. 5653 - 5656
  • 2
  • [ 163226-29-7 ]
  • [ 56961-75-2 ]
  • [ 163226-33-3 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 9, p. 1439 - 1442
[2] Tetrahedron Letters, 1995, vol. 36, # 9, p. 1439 - 1442
  • 3
  • [ 355133-69-6 ]
  • [ 56961-75-2 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2381
  • 4
  • [ 6361-23-5 ]
  • [ 56961-75-2 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 2381
  • 5
  • [ 56961-86-5 ]
  • [ 56961-75-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 443
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