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[ CAS No. 19088-73-4 ] {[proInfo.proName]}

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Chemical Structure| 19088-73-4
Chemical Structure| 19088-73-4
Structure of 19088-73-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19088-73-4 ]

CAS No. :19088-73-4 MDL No. :MFCD00037480
Formula : C10H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IJQYTHQDUDCJEQ-UHFFFAOYSA-N
M.W : 187.15 Pubchem ID :5393173
Synonyms :

Calculated chemistry of [ 19088-73-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.22
TPSA : 74.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.647 mg/ml ; 0.00346 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.423 mg/ml ; 0.00226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.141 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 19088-73-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19088-73-4 ]

* 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 [ 19088-73-4 ]
  • Downstream synthetic route of [ 19088-73-4 ]

[ 19088-73-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 105-56-6 ]
  • [ 95-01-2 ]
  • [ 19088-73-4 ]
YieldReaction ConditionsOperation in experiment
80% With [bis(acetoxy)iodo]benzene In ethanol at 35 - 40℃; General procedure: α-substituted ethyl acetate (1.0 mmol)and Phenyliododiacetate (1.0 mmol) was dissolved in ethanol (5 ml) with constant stirring. After 10 minutes benzaldehyde/salicylaldehyde (1.0 mmol), was added and the mixture was allowed to stir for appropriate time. Then the progress of the reaction was monitored by thin layer chromatography. After completion of reaction as indicated by TLC, ethanol was evaporated under reduce pressure. The product was extracted with ethyl acetate, dried over Na2SO4 and solvent was evaporated under reduce pressure. The residue obtained was recrystallized by ethyl acetate and hexane to product 3a-3h and 4a-4r.  
Reference: [1] Synthetic Communications, 2005, vol. 35, # 6, p. 785 - 790
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2002, vol. 177, # 11, p. 2555 - 2559
[3] Tetrahedron Letters, 2017, vol. 58, # 32, p. 3183 - 3187
[4] Journal of Heterocyclic Chemistry, 2007, vol. 44, # 4, p. 867 - 870
[5] Journal of the Iranian Chemical Society, 2016, vol. 13, # 1, p. 149 - 153
[6] Proceedings - Indian Academy of Sciences, Section A, 1942, # 16, p. 68,77
[7] Journal of Molecular Liquids, 2017, vol. 242, p. 293 - 307
[8] Chemical Papers, 2018, vol. 72, # 6, p. 1461 - 1466
  • 2
  • [ 109-77-3 ]
  • [ 95-01-2 ]
  • [ 19088-73-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2011, vol. 48, # 4, p. 799 - 802
[2] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 12, p. 3571 - 3577
[3] Molecular crystals and liquid crystals, 1983, vol. 100, # 3-4, p. 299 - 305
[4] Heterocycles, 1996, vol. 43, # 6, p. 1257 - 1266
  • 3
  • [ 117620-77-6 ]
  • [ 19088-73-4 ]
Reference: [1] Acta Pharmacologica Sinica, 2013, vol. 34, # 11, p. 1437 - 1448
[2] Xenobiotica, 2014, vol. 44, # 7, p. 615 - 626
  • 4
  • [ 330996-72-0 ]
  • [ 19088-73-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2009, vol. 46, # 6, p. 1392 - 1395
[2] Synthesis, 2003, # 15, p. 2331 - 2334
[3] Journal of Molecular Liquids, 2014, vol. 195, p. 240 - 247
  • 5
  • [ 1334740-01-0 ]
  • [ 19088-73-4 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 19, p. 5260 - 5263
  • 6
  • [ 277309-36-1 ]
  • [ 19088-73-4 ]
Reference: [1] Archives of Biochemistry and Biophysics, 2011, vol. 505, # 2, p. 186 - 193
  • 7
  • [ 19088-73-4 ]
  • [ 779-27-1 ]
Reference: [1] Synthesis, 2003, # 15, p. 2331 - 2334
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