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[ CAS No. 125572-95-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 125572-95-4
Chemical Structure| 125572-95-4
Structure of 125572-95-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 125572-95-4 ]

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Product Details of [ 125572-95-4 ]

CAS No. :125572-95-4 MDL No. :MFCD00149243
Formula : C14H24N2O9 Boiling Point : -
Linear Structure Formula :- InChI Key :VASZYFIKPKYGNC-DHTOPLTISA-N
M.W : 364.35 Pubchem ID :2723844
Synonyms :

Calculated chemistry of [ 125572-95-4 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 10
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 83.22
TPSA : 164.91 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.01
Log Po/w (XLOGP3) : -5.02
Log Po/w (WLOGP) : -0.82
Log Po/w (MLOGP) : -1.83
Log Po/w (SILICOS-IT) : -1.84
Consensus Log Po/w : -1.9

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 1.72
Solubility : 19300.0 mg/ml ; 52.9 mol/l
Class : Highly soluble
Log S (Ali) : 2.19
Solubility : 57100.0 mg/ml ; 157.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.16
Solubility : 5300.0 mg/ml ; 14.6 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.18

Safety of [ 125572-95-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 125572-95-4 ]

* 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 [ 125572-95-4 ]

[ 125572-95-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 125572-95-4 ]
  • 3Ni(2+)*2CO3(2-)*2OH(1-)*4H2O=2NiCO3*Ni(OH)2*4H2O [ No CAS ]
  • aqua(dihydrogen-trans-1,2-diaminocyclohexane-N,N,N',N'-tetraacetato)nickel(II) tetrahydrate [ No CAS ]
  • 2
  • malachite [ No CAS ]
  • [ 125572-95-4 ]
  • (dihydrogen-trans-1,2-diaminocyclohexane-N,N,N',N'-tetraacetato)copper(II) monohydrate [ No CAS ]
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