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[ CAS No. 86770-76-5 ] {[proInfo.proName]}

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Chemical Structure| 86770-76-5
Chemical Structure| 86770-76-5
Structure of 86770-76-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86770-76-5 ]

CAS No. :86770-76-5 MDL No. :MFCD21609490
Formula : C15H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :IYODTXXMZZZHEJ-UHFFFAOYSA-N
M.W : 283.36 Pubchem ID :57915821
Synonyms :

Calculated chemistry of [ 86770-76-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.6
Num. rotatable bonds : 13
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.91
TPSA : 62.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.08
Solubility : 23.5 mg/ml ; 0.0831 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 24.1 mg/ml ; 0.0851 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00651 mg/ml ; 0.000023 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 86770-76-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86770-76-5 ]

* 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 [ 86770-76-5 ]
  • Downstream synthetic route of [ 86770-76-5 ]

[ 86770-76-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 86770-71-0 ]
  • [ 86770-76-5 ]
YieldReaction ConditionsOperation in experiment
91%
Stage #1: With triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 10 h;
Stage #2: With water In tetrahydrofuran for 10 h;
To a stirred solution of azide 23 (55.2 g, 178.4 mmol) in dry tetrahydrofiiran(700 mL) at 0 0C was added triphenyl phosphine (59.7, 227.7 mmol) and the resulted mixture was stirred at rt. for 1O h. Water (5.8 mL, 323.4 mmol) then added to hydrolysis the intermediate phosphorous adduct. After 1O h, the reaction mixture was diluted with water (1000 mL) and washed with toluene (200 mL, twice). Evaporation of the aqueous phase yielded the product (50.6 g, 91percent yield). 1HNMR (400 MHz, CD3OD) δ 7.21-7.29 (m, 5H)7 4.51 (s, 2H), 3.55-3.64 (m, 12H)5 3.43 (t, J= 5.2 Hz, 2H), 2.78 (t, J= 5.2 Hz, 2H).
67% With triphenylphosphine In tetrahydrofuran; water at 20℃; for 16 h; Inert atmosphere General procedure: Triphenylphosphine (2 equiv.) andwater (1.5 equiv.) were addedto a stirred solution of azide (1 equiv.) in THF (25 mL) under nitrogen.The reaction was stirred under nitrogen for 16 h. The reactionmixture was concentrated in vacuo, to afford a yellow oil,which was then purified by flash chromatography.
Reference: [1] Patent: WO2007/112100, 2007, A2, . Location in patent: Page/Page column 103; 131
[2] Tetrahedron Letters, 1983, vol. 24, # 15, p. 1609 - 1610
[3] European Journal of Medicinal Chemistry, 2015, vol. 102, p. 153 - 166
[4] Journal of the American Chemical Society, 1994, vol. 116, # 12, p. 5057 - 5062
  • 2
  • [ 86259-87-2 ]
  • [ 86770-76-5 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 12, p. 5057 - 5062
[2] European Journal of Medicinal Chemistry, 2015, vol. 102, p. 153 - 166
  • 3
  • [ 100-39-0 ]
  • [ 86770-76-5 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 12, p. 5057 - 5062
[2] European Journal of Medicinal Chemistry, 2015, vol. 102, p. 153 - 166
  • 4
  • [ 89346-82-7 ]
  • [ 86770-76-5 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 12, p. 5057 - 5062
  • 5
  • [ 112-60-7 ]
  • [ 86770-76-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 102, p. 153 - 166
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