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[ CAS No. 28004-63-9 ] {[proInfo.proName]}

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Chemical Structure| 28004-63-9
Chemical Structure| 28004-63-9
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Product Details of [ 28004-63-9 ]

CAS No. :28004-63-9 MDL No. :MFCD00475836
Formula : C8H5Cl2N3S Boiling Point : -
Linear Structure Formula :- InChI Key :KNZULSYPOPMUED-UHFFFAOYSA-N
M.W : 246.12 Pubchem ID :182638
Synonyms :

Calculated chemistry of [ 28004-63-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.77
TPSA : 80.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0455 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (Ali) : -4.28
Solubility : 0.0128 mg/ml ; 0.0000521 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.32
Solubility : 0.0118 mg/ml ; 0.0000481 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.7

Safety of [ 28004-63-9 ]

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 [ 28004-63-9 ]

* 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 [ 28004-63-9 ]
  • Downstream synthetic route of [ 28004-63-9 ]

[ 28004-63-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6957-92-2 ]
  • [ 28004-63-9 ]
YieldReaction ConditionsOperation in experiment
78% With iodine; potassium carbonate In 1,4-dioxane at 80℃; for 4 h; General procedure: In step-2, these Schiff base intermediate was cyclized by treatingit with iodine and potassium carbonate at 80 C using 1,4-dioxane as a solvent. The reaction mixture was refluxed for 4 h.Reaction completion was monitored by TLC. After reaction completionit was cooled at room temperature then reacted with 5percent Na2-S2O3 (20 ml) and extract the desired organic compound from thereaction mixture using ethyl acetate. Upper layer with desiredorganic compound will be collected and on evaporation get thecorresponding solid product of 2-amino-1,3,4-thiadiazole analogs.
45% With iron(III) chloride In ethanolReflux General procedure: Compounds 1{5 (1 mmol) were dissolved in ethanol and ethanolic ferric chloride solution (4 mmol) wasadded. The reaction mixtures were heated under reux for 16{20 h. The mixtures were neutralized usingammonia solution, ltered and washed with water, dried, and crystallized from ethanol to obtain compounds 6-10.
Reference: [1] Monatshefte fur Chemie, 2013, vol. 144, # 5, p. 681 - 686
[2] Bioorganic Chemistry, 2018, vol. 78, p. 201 - 209
[3] Archiv der Pharmazie, 2015, vol. 348, # 1, p. 10 - 22
[4] Turkish Journal of Chemistry, 2018, vol. 42, # 3, p. 839 - 858
[5] Indian Journal of Chemistry, 1970, vol. 8, p. 509 - 513
[6] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1018 - 1024
  • 2
  • [ 50-84-0 ]
  • [ 79-19-6 ]
  • [ 28004-63-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 8, p. 2345 - 2350
[2] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 3, p. 1011 - 1016
[3] Journal of Chemical Research, 2009, # 11, p. 674 - 676
[4] Journal of Chemical Research, 2009, # 11, p. 671 - 673
[5] Journal of Chemical Research, 2010, vol. 34, # 12, p. 719 - 721
[6] Synthetic Communications, 2011, vol. 41, # 6, p. 864 - 870
[7] Journal of Chemical Research, 2011, vol. 35, # 8, p. 442 - 443
[8] Nucleosides, Nucleotides and Nucleic Acids, 2011, vol. 30, # 4, p. 280 - 292
[9] Asian Journal of Chemistry, 2012, vol. 24, # 6, p. 2739 - 2743
[10] European Journal of Medicinal Chemistry, 2015, vol. 93, p. 599 - 613
[11] Oriental Journal of Chemistry, 2015, vol. 31, # 4, p. 1873 - 1885
  • 3
  • [ 26036-09-9 ]
  • [ 28004-63-9 ]
Reference: [1] Journal of the Indian Chemical Society, 1990, vol. 67, # 7, p. 603 - 605
  • 4
  • [ 874-42-0 ]
  • [ 28004-63-9 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1018 - 1024
[2] Archiv der Pharmazie, 2015, vol. 348, # 1, p. 10 - 22
[3] Bioorganic Chemistry, 2018, vol. 78, p. 201 - 209
[4] Turkish Journal of Chemistry, 2018, vol. 42, # 3, p. 839 - 858
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