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[ CAS No. 46331-50-4 ] {[proInfo.proName]}

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Chemical Structure| 46331-50-4
Chemical Structure| 46331-50-4
Structure of 46331-50-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 46331-50-4 ]

CAS No. :46331-50-4 MDL No. :MFCD00272364
Formula : C9H8O5 Boiling Point : -
Linear Structure Formula :- InChI Key :POSMIIJADZKUPL-UHFFFAOYSA-N
M.W : 196.16 Pubchem ID :327428
Synonyms :

Calculated chemistry of [ 46331-50-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.85
TPSA : 83.83 Ų

Pharmacokinetics

GI absorption : High
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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.95
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.28
Solubility : 1.03 mg/ml ; 0.00527 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.146 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.28
Solubility : 10.4 mg/ml ; 0.0528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 46331-50-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 46331-50-4 ]

* 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 [ 46331-50-4 ]

[ 46331-50-4 ] Synthesis Path-Downstream   1~1

  • 1
  • copper(II) acetate dihydrate [ No CAS ]
  • [ 46331-50-4 ]
  • potassium hydroxide [ No CAS ]
  • [ 69506-85-0 ]
  • [Cu5(.mu3.-OH)2(1,3-bis(imidazol)propane)2(5-methoxyisophthalate)4]n [ No CAS ]
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