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[ CAS No. 28708-32-9 ] {[proInfo.proName]}

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Chemical Structure| 28708-32-9
Chemical Structure| 28708-32-9
Structure of 28708-32-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 28708-32-9 ]

CAS No. :28708-32-9 MDL No. :MFCD03788309
Formula : C13H18O9 Boiling Point : -
Linear Structure Formula :- InChI Key :IHNHAHWGVLXCCI-PFGBXZAXSA-N
M.W : 318.28 Pubchem ID :9797055
Synonyms :

Calculated chemistry of [ 28708-32-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.72
TPSA : 114.43 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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 7.27 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (Ali) : -2.65
Solubility : 0.713 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.5
Solubility : 101.0 mg/ml ; 0.317 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.29

Safety of [ 28708-32-9 ]

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 [ 28708-32-9 ]

* 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 [ 28708-32-9 ]
  • Downstream synthetic route of [ 28708-32-9 ]

[ 28708-32-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 931-86-2 ]
  • [ 28708-32-9 ]
  • [ 320-67-2 ]
Reference: [1] Patent: EP2371825, 2011, A1, . Location in patent: Page/Page column 9
[2] Patent: US2011/245485, 2011, A1, . Location in patent: Page/Page column 6
  • 2
  • [ 28708-32-9 ]
  • [ 2004-07-1 ]
Reference: [1] Chinese Journal of Chemistry, 2013, vol. 31, # 9, p. 1207 - 1218
  • 3
  • [ 532-20-7 ]
  • [ 108-24-7 ]
  • [ 28708-32-9 ]
YieldReaction ConditionsOperation in experiment
64% at 25℃; for 24 h; General procedure: Per-O-acetylation of natural carbohydrates catalyzed by pyridine followed literature procedure, with slight modifications.33 A mixture of the carbohydrate (1.0 mmol), Ac2O (1.9 mL; 20 mmol), and pyridine (3 mL) was stirred at 25 °C for 24 h. The reaction mixture was diluted with 5 mL of CH2Cl2 and the organic phase was washed with1 mol L-1 HCl (3 × 5 mL), saturated NaHCO3 (3 × 5 mL), and brine (5 mL). The solvent was dried with anhydrous Na2SO4 and evaporated to furnish the per-O-acetylated carbohydrate derivatives. Peracetylated carbohydrates where characterized as above and showed physical and spectral data in accordance with literature.37-41
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 29-30, p. 4491 - 4493
[2] European Journal of Medicinal Chemistry, 2010, vol. 45, # 7, p. 2713 - 2718
[3] Asian Journal of Chemistry, 2014, vol. 26, # 14, p. 4367 - 4369
[4] Journal of the Brazilian Chemical Society, 2015, vol. 26, # 4, p. 755 - 764
[5] Organic and Biomolecular Chemistry, 2004, vol. 2, # 17, p. 2538 - 2546
[6] Organic Letters, 2010, vol. 12, # 20, p. 4624 - 4627
[7] Journal of the American Chemical Society, 2011, vol. 133, # 27, p. 10459 - 10472
  • 4
  • [ 37077-80-8 ]
  • [ 108-24-7 ]
  • [ 28708-32-9 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 35, p. 12286 - 12298
  • 5
  • [ 50-69-1 ]
  • [ 108-24-7 ]
  • [ 28708-32-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 28, p. 5107 - 5112
  • 6
  • [ 52554-28-6 ]
  • [ 108-24-7 ]
  • [ 28708-32-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 8, p. 2649 - 2651
  • 7
  • [ 108-24-7 ]
  • [ 146572-26-1 ]
  • [ 28708-32-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 23, p. 6821 - 6830
[2] Bioorganic Chemistry, 2014, vol. 53, p. 83 - 91
  • 8
  • [ 532-20-7 ]
  • [ 108-24-7 ]
  • [ 28708-32-9 ]
  • [ 4627-30-9 ]
Reference: [1] Synthesis, 2009, # 11, p. 1834 - 1840
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