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[ CAS No. 538-28-3 ] {[proInfo.proName]}

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Chemical Structure| 538-28-3
Chemical Structure| 538-28-3
Structure of 538-28-3 * Storage: {[proInfo.prStorage]}
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Alternatived Products of [ 538-28-3 ]

Product Details of [ 538-28-3 ]

CAS No. :538-28-3 MDL No. :MFCD00012583
Formula : C8H11ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :WJAASTDRAAMYNK-UHFFFAOYSA-N
M.W : 202.70 Pubchem ID :10852
Synonyms :

Calculated chemistry of [ 538-28-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.07
TPSA : 75.17 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.52
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.303 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0411 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.465 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 538-28-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P301+P310 UN#:2811
Hazard Statements:H300 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 538-28-3 ]

* 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 [ 538-28-3 ]
  • Downstream synthetic route of [ 538-28-3 ]

[ 538-28-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 100-44-7 ]
  • [ 17356-08-0 ]
  • [ 538-28-3 ]
YieldReaction ConditionsOperation in experiment
86% at 95℃; for 2 h; General procedure: The substituted benzyl halide (3 mmol) and thiourea (3 mmol) were dissolved in absolute ethanol (2 ml) and refluxed at 95 oC for 2 hours. The reaction mixture was then cooled to room temperature and stirred for an additional 12 hours. The resultant precipitate was filtered and washed with cold, absolute ethanol to afford a desired product.
Reference: [1] Analytical Chemistry, 1987, vol. 59, # 4, p. 562 - 567
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 8, p. 2426 - 2431
[3] Journal of Pharmaceutical Sciences, 1984, vol. 73, # 3, p. 374 - 377
[4] European Journal of Organic Chemistry, 2002, # 7, p. 1163 - 1174
[5] Chemische Berichte, 1879, vol. 12, p. 575
[6] J. Gen. Chem. USSR (Engl. Transl.), 1990, vol. 60, # 10, p. 2122 - 2128[7] Zhurnal Obshchei Khimii, 1990, vol. 60, # 10, p. 2374 - 2381
[8] Journal of the Chemical Society, 1890, vol. 57, p. 285
[9] Farmaco, 1990, vol. 45, # 6, p. 617 - 630
[10] Journal of the American Chemical Society, 1985, vol. 107, # 11, p. 3224 - 3232
[11] Tetrahedron, 1981, vol. 37, p. 37 - 44
[12] Russian Journal of Organic Chemistry, 2005, vol. 41, # 3, p. 370 - 375
[13] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013, vol. 109, p. 1 - 7
[14] Synthesis (Germany), 2013, vol. 45, # 12, p. 1675 - 1682
[15] Synlett, 2013, vol. 24, # 16, p. 2165 - 2169
[16] Organic Syntheses, 2014, vol. 91, p. 116 - 124
[17] Synthesis (Germany), 2014, vol. 46, # 2, p. 225 - 229
[18] Synthesis (Germany), 2015, vol. 47, # 20, p. 3186 - 3190
[19] Journal of Molecular Structure, 2016, vol. 1110, p. 65 - 71
[20] Tetrahedron Letters, 2017, vol. 58, # 1, p. 78 - 81
  • 2
  • [ 100-39-0 ]
  • [ 17356-08-0 ]
  • [ 538-28-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 6, p. 1495 - 1499
  • 3
  • [ 17356-08-0 ]
  • [ 100-51-6 ]
  • [ 538-28-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 23, p. 2827 - 2830
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