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[ CAS No. 942425-69-6 ] {[proInfo.proName]}

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Chemical Structure| 942425-69-6
Chemical Structure| 942425-69-6
Structure of 942425-69-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 942425-69-6 ]

CAS No. :942425-69-6 MDL No. :MFCD24466520
Formula : C11H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBIJPKRRQHYYFP-UHFFFAOYSA-N
M.W : 227.26 Pubchem ID :67516180
Synonyms :

Calculated chemistry of [ 942425-69-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.8
TPSA : 63.68 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 3.98 mg/ml ; 0.0175 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 2.02 mg/ml ; 0.0089 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 8.14 mg/ml ; 0.0358 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 942425-69-6 ]

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 [ 942425-69-6 ]

* 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 [ 942425-69-6 ]
  • Downstream synthetic route of [ 942425-69-6 ]

[ 942425-69-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1345013-90-2 ]
  • [ 942425-69-6 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 36, p. 4821 - 4825
[2] Patent: WO2012/58193, 2012, A1, . Location in patent: Page/Page column 64
  • 2
  • [ 16948-10-0 ]
  • [ 942425-69-6 ]
Reference: [1] Patent: WO2012/58193, 2012, A1,
[2] Tetrahedron Letters, 2013, vol. 54, # 36, p. 4821 - 4825
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