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[ CAS No. 13288-57-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13288-57-8
Chemical Structure| 13288-57-8
Structure of 13288-57-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13288-57-8 ]

CAS No. :13288-57-8 MDL No. :MFCD00038899
Formula : C15H31ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :TZBPQINFXPIRBX-MERQFXBCSA-N
M.W : 338.87 Pubchem ID :13819885
Synonyms :

Calculated chemistry of [ 13288-57-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.87
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 89.73
TPSA : 90.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.356 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0148 mg/ml ; 0.0000436 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.318 mg/ml ; 0.000938 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 13288-57-8 ]

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 [ 13288-57-8 ]

* 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 [ 13288-57-8 ]
  • Downstream synthetic route of [ 13288-57-8 ]

[ 13288-57-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7750-44-9 ]
  • [ 13288-57-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays Bas, 1983, vol. 102, # 11, p. 469 - 474
  • 2
  • [ 2389-60-8 ]
  • [ 13288-57-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays Bas, 1983, vol. 102, # 11, p. 469 - 474
  • 3
  • [ 36805-97-7 ]
  • [ 13288-57-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays Bas, 1983, vol. 102, # 11, p. 469 - 474
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