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[ CAS No. 26054-60-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26054-60-4
Chemical Structure| 26054-60-4
Structure of 26054-60-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 26054-60-4 ]

CAS No. :26054-60-4 MDL No. :MFCD01318309
Formula : C11H11NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CWFZPRQDHIUBDO-VIFPVBQESA-N
M.W : 221.21 Pubchem ID :489182
Synonyms :

Calculated chemistry of [ 26054-60-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.28
TPSA : 64.63 ?2

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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.81 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -2.12
Solubility : 1.67 mg/ml ; 0.00754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.78
Solubility : 0.368 mg/ml ; 0.00166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 26054-60-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 26054-60-4 ]

* 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 [ 26054-60-4 ]
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