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[ CAS No. 1738-76-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1738-76-7
Chemical Structure| 1738-76-7
Structure of 1738-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1738-76-7 ]

CAS No. :1738-76-7 MDL No. :MFCD00035425
Formula : C16H19NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :WJKJXKRHMUXQSL-UHFFFAOYSA-N
M.W : 337.39 Pubchem ID :6451311
Synonyms :

Calculated chemistry of [ 1738-76-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.28
TPSA : 115.07 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) : -8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : -0.55
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.58

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 : 7.7 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 13.5 mg/ml ; 0.0401 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.53
Solubility : 1.0 mg/ml ; 0.00296 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 1738-76-7 ]

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 [ 1738-76-7 ]

* 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 [ 1738-76-7 ]
  • Downstream synthetic route of [ 1738-76-7 ]

[ 1738-76-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 104-15-4 ]
  • [ 56-40-6 ]
  • [ 100-51-6 ]
  • [ 1738-76-7 ]
YieldReaction ConditionsOperation in experiment
88.4% at 10℃; for 2 h; Autoclave; Reflux; Large scale To 2000L is put in the reactor 270 kg P-toluenesulfonic acid monohydrate, toluene 550 kg, turning on the agitation, heating to reflux, with the water to drop the generated water, until there is no water generating, glycine is added in to the reaction solution 100 kg, benzalcohol 850 kg, to continue heating to reflux, water constantly by the generated water is separated, water until no, continue to reflux 2 hours, cooling to 10 °C, stirring 1 hour, filtering, with 100 kg of acetone washing the filter cake, drying to be 395 kg glycine benzyl ester P-toluenesulfonate, yield 88.4percent, purity 99.62percent.
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 2, p. 519 - 532
[2] Synthesis, 2002, # 8, p. 1017 - 1026
[3] Chemical Communications, 2007, # 36, p. 3711 - 3713
[4] Chemistry - An Asian Journal, 2009, vol. 4, # 2, p. 328 - 335
[5] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 4, p. 707 - 710
[6] Synthesis, 1991, # 2, p. 141 - 146
[7] Synthesis, 1994, # 2, p. 170 - 172
[8] Chemistry - An Asian Journal, 2017, vol. 12, # 10, p. 1075 - 1086
[9] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 20, p. 5512 - 5517
[10] Patent: CN105503665, 2016, A, . Location in patent: Paragraph 0020; 0021
[11] Synthetic Communications, 1995, vol. 25, # 3, p. 379 - 387
[12] Journal of Chemical Research, 2013, vol. 37, # 3, p. 181 - 185
[13] Chemistry - A European Journal, 2015, vol. 21, # 35, p. 12295 - 12298
[14] Journal of the American Chemical Society, 2012, vol. 134, # 47, p. 19322 - 19325
[15] Organic Letters, 2018, vol. 20, # 1, p. 162 - 165
[16] Patent: US6939973, 2005, B1, . Location in patent: Sheet 1; 3
[17] Dalton Transactions, 2015, vol. 44, # 44, p. 19126 - 19140
[18] Chemical Communications, 2014, vol. 50, # 88, p. 13585 - 13588
[19] Journal of Agricultural and Food Chemistry, 2005, vol. 53, # 20, p. 7899 - 7907
[20] Tetrahedron Asymmetry, 2008, vol. 19, # 24, p. 2816 - 2828
[21] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 8988 - 8996
[22] Patent: EP1650185, 2006, A1, . Location in patent: Page/Page column 15-16
  • 2
  • [ 56-40-6 ]
  • [ 100-51-6 ]
  • [ 1738-76-7 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 1, p. 121 - 123
[2] Patent: WO2005/33119, 2005, A1, . Location in patent: Page/Page column 76
  • 3
  • [ 81110-58-9 ]
  • [ 1738-76-7 ]
Reference: [1] Patent: US4513009, 1985, A,
  • 4
  • [ 98-59-9 ]
  • [ 56-40-6 ]
  • [ 100-51-6 ]
  • [ 1738-76-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 16, p. 1870 - 1875
  • 5
  • [ 1013-88-3 ]
  • [ 1738-76-7 ]
  • [ 81477-91-0 ]
Reference: [1] Synlett, 2004, # 14, p. 2489 - 2492
[2] Chemical Communications, 2007, # 36, p. 3711 - 3713
[3] European Journal of Organic Chemistry, 2008, # 14, p. 2375 - 2387
[4] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 8988 - 8996
[5] Patent: US2008/51326, 2008, A1, . Location in patent: Page/Page column 372-373
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