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[ CAS No. 41717-28-6 ] {[proInfo.proName]}

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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 41717-28-6
Chemical Structure| 41717-28-6
Chemical Structure| 41717-28-6
Structure of 41717-28-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41717-28-6 ]

CAS No. :41717-28-6 MDL No. :MFCD01659782
Formula : C9H5ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJDRDTZQVOCKPI-UHFFFAOYSA-N
M.W : 180.59 Pubchem ID :38949
Synonyms :

Calculated chemistry of [ 41717-28-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.4
TPSA : 30.21 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) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.047 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0357 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0255 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 41717-28-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501 UN#:3261
Hazard Statements:H302-H312-H314-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 41717-28-6 ]

* 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 [ 41717-28-6 ]
  • Downstream synthetic route of [ 41717-28-6 ]

[ 41717-28-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 41717-28-6 ]
  • [ 4265-16-1 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[2] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[3] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
  • 2
  • [ 41717-28-6 ]
  • [ 62119-70-4 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[2] Helvetica Chimica Acta, 1930, vol. 13, p. 1275,1280
[3] Journal of the American Chemical Society, 1950, vol. 72, p. 3477
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