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[ CAS No. 255735-88-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 255735-88-7
Chemical Structure| 255735-88-7
Chemical Structure| 255735-88-7
Structure of 255735-88-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 255735-88-7 ]

CAS No. :255735-88-7 MDL No. :MFCD09788609
Formula : C8H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 174.24 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 255735-88-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.79
TPSA : 64.35 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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.85
Solubility : 24.3 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 7.99 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 8.55 mg/ml ; 0.0491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 255735-88-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 255735-88-7 ]

* 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 [ 255735-88-7 ]
  • Downstream synthetic route of [ 255735-88-7 ]

[ 255735-88-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6627-89-0 ]
  • [ 78-90-0 ]
  • [ 149632-73-5 ]
  • [ 255735-88-7 ]
Reference: [1] Patent: WO2011/41713, 2011, A2, . Location in patent: Page/Page column 229
  • 2
  • [ 149602-64-2 ]
  • [ 255735-88-7 ]
Reference: [1] Patent: EP1577302, 2005, A1, . Location in patent: Page/Page column 197
  • 3
  • [ 24424-99-5 ]
  • [ 78-90-0 ]
  • [ 255735-88-7 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 21, p. 3527 - 3529
[2] Synthesis, 2008, # 19, p. 3126 - 3130
  • 4
  • [ 6627-89-0 ]
  • [ 78-90-0 ]
  • [ 255735-88-7 ]
Reference: [1] Synthesis, 2002, # 15, p. 2195 - 2202
[2] Organic Letters, 2005, vol. 7, # 7, p. 1295 - 1298
[3] Organic Syntheses, 2007, vol. 84, p. 209 - 214
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 1, p. 264 - 281
  • 5
  • [ 110-89-4 ]
  • [ 255735-88-7 ]
Reference: [1] Patent: US2003/55250, 2003, A1,
  • 6
  • [ 6627-89-0 ]
  • [ 78-90-0 ]
  • [ 149632-73-5 ]
  • [ 255735-88-7 ]
Reference: [1] Patent: WO2011/41713, 2011, A2, . Location in patent: Page/Page column 229
  • 7
  • [ 13303-10-1 ]
  • [ 78-90-0 ]
  • [ 255735-88-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2000, vol. 8, # 6, p. 1343 - 1360
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