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[ CAS No. 165324-09-4 ] {[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+
Chemical Structure| 165324-09-4
Chemical Structure| 165324-09-4
Structure of 165324-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 165324-09-4 ]

CAS No. :165324-09-4 MDL No. :MFCD14156019
Formula : C4CaF12N2O8S4 Boiling Point : -
Linear Structure Formula :- InChI Key :WFABOCFDABTAPE-UHFFFAOYSA-N
M.W : 600.37 Pubchem ID :46242197
Synonyms :

Calculated chemistry of [ 165324-09-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 22.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.79
TPSA : 170.08 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 11.48
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 3.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 4.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.012 mg/ml ; 0.0000201 mol/l
Class : Moderately soluble
Log S (Ali) : -5.86
Solubility : 0.000824 mg/ml ; 0.00000137 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.55
Solubility : 16.8 mg/ml ; 0.028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.38

Safety of [ 165324-09-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 165324-09-4 ]

* 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 [ 165324-09-4 ]

[ 165324-09-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1174719-19-7 ]
  • [ 165324-09-4 ]
  • [ 539-30-0 ]
YieldReaction ConditionsOperation in experiment
231 mg With calcium hydroxide In ethanol at 20℃; Inert atmosphere;
  • 2
  • [ 165324-09-4 ]
  • [ 3109-63-5 ]
  • CaNTf2PF6 [ No CAS ]
  • [ 210230-40-3 ]
YieldReaction ConditionsOperation in experiment
In chloroform-d1 at 20℃; for 1h;
  • 3
  • [ 82113-65-3 ]
  • [ 165324-09-4 ]
YieldReaction ConditionsOperation in experiment
100% With calcium carbonate In water at 20℃;
93% With calcium carbonate In water at 20℃; for 1h;
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