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[ CAS No. 151171-11-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 151171-11-8
Chemical Structure| 151171-11-8
Chemical Structure| 151171-11-8
Structure of 151171-11-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 151171-11-8 ]

CAS No. :151171-11-8 MDL No. :MFCD12031697
Formula : C10H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SHZXLTCEPXVCSV-JTQLQIEISA-N
M.W : 217.26 Pubchem ID :14284792
Synonyms :

Calculated chemistry of [ 151171-11-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.51
TPSA : 75.63 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.26 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -2.84
Solubility : 0.313 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.44
Solubility : 7.87 mg/ml ; 0.0362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 151171-11-8 ]

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 [ 151171-11-8 ]

* 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 [ 151171-11-8 ]
  • Downstream synthetic route of [ 151171-11-8 ]

[ 151171-11-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 252953-46-1 ]
  • [ 151171-11-8 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 22, p. 8220 - 8225
  • 2
  • [ 252953-44-9 ]
  • [ 151171-11-8 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 22, p. 8220 - 8225
  • 3
  • [ 595-40-4 ]
  • [ 24424-99-5 ]
  • [ 151171-11-8 ]
Reference: [1] Polish Journal of Chemistry, 1991, vol. 65, # 7-8, p. 1427 - 1431
  • 4
  • [ 252953-45-0 ]
  • [ 151171-11-8 ]
Reference: [1] Journal of Organic Chemistry, 1999, vol. 64, # 22, p. 8220 - 8225
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