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[ CAS No. 68223-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68223-03-0
Chemical Structure| 68223-03-0
Structure of 68223-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68223-03-0 ]

CAS No. :68223-03-0 MDL No. :MFCD00153387
Formula : C12H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QGEQKVZQPWSOTI-SECBINFHSA-N
M.W : 237.25 Pubchem ID :6994931
Synonyms :

Calculated chemistry of [ 68223-03-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.78
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 1.51 mg/ml ; 0.00636 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.549 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.03
Solubility : 2.21 mg/ml ; 0.00931 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 68223-03-0 ]

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 [ 68223-03-0 ]

* 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 [ 68223-03-0 ]
  • Downstream synthetic route of [ 68223-03-0 ]

[ 68223-03-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 26607-51-2 ]
  • [ 74-88-4 ]
  • [ 68223-03-0 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 44, p. 13480 - 13492
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 7, p. 888 - 896
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