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[ CAS No. 477293-60-0 ] {[proInfo.proName]}

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Chemical Structure| 477293-60-0
Chemical Structure| 477293-60-0
Structure of 477293-60-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 477293-60-0 ]

CAS No. :477293-60-0 MDL No. :MFCD20278358
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BXZADLGAYWRZCR-YUMQZZPRSA-N
M.W : 201.26 Pubchem ID :56846373
Synonyms :

Calculated chemistry of [ 477293-60-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.75
TPSA : 49.77 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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.36
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 5.57 mg/ml ; 0.0277 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 4.05 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 52.7 mg/ml ; 0.262 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 477293-60-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 477293-60-0 ]

* 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 [ 477293-60-0 ]
  • Downstream synthetic route of [ 477293-60-0 ]

[ 477293-60-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1123305-80-5 ]
  • [ 477293-60-0 ]
YieldReaction ConditionsOperation in experiment
99.5% With tetrabutyl ammonium fluoride In tetrahydrofuran for 10 h; Cooling with ice Step 2 [0412] Compound iv-8 (2.52g, 7.99mmol) was dissolved in THF (13mL). To the solution was added 1mol/L tetra butylammonium fluoride in THF (15.97mL, 15.97mmol) under ice-cooling, and the mixture was stirred for 10 hours under ice-cooling. To the reaction mixture was added water, and the resulting mixture was extracted with ethyl acetate. The organic layer was washed by water and brine, and concentrated in vacuo to give Compound IV-4 (1.6g, Yield 99.5percent). [0413] 1H-NMR (CDCl3) δ: 4.42-4.39 (1H, m), 4.02-3.99 (1H, m), 3.49-3.46 (2H, m), 2.11-2.08 (1H, m), 1.76-1.73 (1H, br m), 1.57-1.53 (1H, m), 1.47 (9H, s), 1.24 (3H, t, J = 5.26 Hz).
Reference: [1] Patent: EP2752410, 2014, A1, . Location in patent: Paragraph 0412-0413
[2] Patent: WO2009/26197, 2009, A1, . Location in patent: Page/Page column 31
[3] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 2
  • [ 477293-59-7 ]
  • [ 477293-60-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 19, p. 2733 - 2736
  • 3
  • [ 924907-62-0 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
[2] Patent: EP2752410, 2014, A1,
  • 4
  • [ 791602-89-6 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 5
  • [ 135042-17-0 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 6
  • [ 178962-09-9 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 7
  • [ 3398-22-9 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 8
  • [ 134441-72-8 ]
  • [ 477293-60-0 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 2, p. 142 - 147
  • 9
  • [ 114676-61-8 ]
  • [ 477293-60-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 19, p. 2733 - 2736
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