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[ CAS No. 119838-38-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 119838-38-9
Chemical Structure| 119838-38-9
Chemical Structure| 119838-38-9
Structure of 119838-38-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 119838-38-9 ]

CAS No. :119838-38-9 MDL No. :MFCD00075101
Formula : C13H24N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HJJLVATZPPJBNG-JTQLQIEISA-N
M.W : 256.34 Pubchem ID :688132
Synonyms :

Calculated chemistry of [ 119838-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.77
TPSA : 49.85 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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.01
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.623 mg/ml ; 0.00243 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.265 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.54
Solubility : 7.34 mg/ml ; 0.0286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.19

Safety of [ 119838-38-9 ]

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 [ 119838-38-9 ]

* 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 [ 119838-38-9 ]
  • Downstream synthetic route of [ 119838-38-9 ]

[ 119838-38-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 24424-99-5 ]
  • [ 119838-37-8 ]
  • [ 119838-38-9 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 17, p. 5277 - 5292
  • 2
  • [ 900503-36-8 ]
  • [ 24424-99-5 ]
  • [ 119838-38-9 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 28, p. 10031 - 10038
  • 3
  • [ 24424-99-5 ]
  • [ 101055-55-4 ]
  • [ 119838-44-7 ]
  • [ 119838-38-9 ]
Reference: [1] Synthesis, 2011, # 24, p. 4059 - 4067
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