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[ CAS No. 120205-50-7 ] {[proInfo.proName]}

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Chemical Structure| 120205-50-7
Chemical Structure| 120205-50-7
Structure of 120205-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 120205-50-7 ]

CAS No. :120205-50-7 MDL No. :MFCD18157735
Formula : C14H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :LNEHHTWYEBGHBY-OUAUKWLOSA-N
M.W : 287.35 Pubchem ID :11033491
Synonyms :

Calculated chemistry of [ 120205-50-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.68
TPSA : 76.07 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 1.03
Consensus Log Po/w : 1.65

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 : 1.82 mg/ml ; 0.00632 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.396 mg/ml ; 0.00138 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.97
Solubility : 30.4 mg/ml ; 0.106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.85

Safety of [ 120205-50-7 ]

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 [ 120205-50-7 ]

* 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 [ 120205-50-7 ]
  • Downstream synthetic route of [ 120205-50-7 ]

[ 120205-50-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 120205-50-7 ]
  • [ 745017-94-1 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 16, p. 2255 - 2266
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