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[ CAS No. 71811-26-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 71811-26-2
Chemical Structure| 71811-26-2
Chemical Structure| 71811-26-2
Structure of 71811-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 71811-26-2 ]

CAS No. :71811-26-2 MDL No. :MFCD11656821
Formula : C11H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :QHLPPMZRYNQWML-UHFFFAOYSA-N
M.W : 225.24 Pubchem ID :10585281
Synonyms :

Calculated chemistry of [ 71811-26-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 57.44
TPSA : 78.79 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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 16.3 mg/ml ; 0.0724 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 10.0 mg/ml ; 0.0446 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.24 mg/ml ; 0.00551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 71811-26-2 ]

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 [ 71811-26-2 ]

* 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 [ 71811-26-2 ]
  • Downstream synthetic route of [ 71811-26-2 ]

[ 71811-26-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 501-53-1 ]
  • [ 534-03-2 ]
  • [ 71811-26-2 ]
Reference: [1] Organic Letters, 2007, vol. 9, # 2, p. 215 - 218
[2] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 8, p. 2850 - 2858
[3] European Journal of Organic Chemistry, 2010, # 20, p. 3837 - 3846
[4] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 11, p. 3545 - 3554
[5] Chemistry and Physics of Lipids, 2004, vol. 131, # 1, p. 51 - 61
[6] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 12, p. 2205 - 2212
[7] Tetrahedron Letters, 2002, vol. 43, # 4, p. 561 - 564
[8] Patent: US2003/158409, 2003, A1,
[9] Patent: WO2011/22191, 2011, A1, . Location in patent: Page/Page column 30
[10] Antiviral Research, 2017, vol. 140, p. 45 - 54
  • 2
  • [ 501-53-1 ]
  • [ 71811-26-2 ]
YieldReaction ConditionsOperation in experiment
92% With hydrogenchloride; triethylamine In tetrahydrofuran; 1,4-dioxane; methanol A.
N-Benzyloxycarbonyl-1,3-dihydroxy-2-aminopropane STR85
To a stirred slurry of 1.00 g (4.24 mmol) of Example 5 Part A compound and 0.65 mL (4.7 mmol) of triethylamine in 10 mL of THF at 0° C. under argon, was added dropwise, 0.6 mL (4.2 mmol) of benzyloxy carbonyl chloride (Aldrich) over 10 min.
The reaction was allowed to warm to room temperature and stirred for 14 h.
The reaction mixture was diluted with ether and filtered.
The filtrate was evaporated, the residue dissolved in 25 mL of methanol to which 2 drops of 4 N hydrogen chloride in dioxane was added and the solution heated to 40° C. for 30 min.
Evaporation and trituration with hexane/ether gave title compound as a white solid, mp 104-106° C., 880 mg, 92percent yield.
MS (electrospray, +ions) m/z 226.
Reference: [1] Patent: US5962440, 1999, A,
  • 3
  • [ 14464-15-4 ]
  • [ 71811-26-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 12, p. 2205 - 2212
  • 4
  • [ 128466-45-5 ]
  • [ 71811-26-2 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 11, p. 4514 - 4516
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