Home Cart 0 Sign in  

[ CAS No. 116-43-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116-43-8
Chemical Structure| 116-43-8
Structure of 116-43-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 116-43-8 ]

Related Doc. of [ 116-43-8 ]

Alternatived Products of [ 116-43-8 ]

Product Details of [ 116-43-8 ]

CAS No. :116-43-8 MDL No. :MFCD00022437
Formula : C13H13N3O5S2 Boiling Point : -
Linear Structure Formula :- InChI Key :SKVLYVHULOWXTD-UHFFFAOYSA-N
M.W : 355.39 Pubchem ID :5315
Synonyms :
Succinylsulphathiazole
Chemical Name :4-Oxo-4-((4-(N-(thiazol-2-yl)sulfamoyl)phenyl)amino)butanoic acid

Calculated chemistry of [ 116-43-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.15
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 84.93
TPSA : 162.08 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.66
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -1.45
Solubility : 12.5 mg/ml ; 0.0352 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.91 mg/ml ; 0.00537 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0419 mg/ml ; 0.000118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.77

Safety of [ 116-43-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116-43-8 ]

* 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 [ 116-43-8 ]
  • Downstream synthetic route of [ 116-43-8 ]

[ 116-43-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 108-30-5 ]
  • [ 72-14-0 ]
  • [ 116-43-8 ]
YieldReaction ConditionsOperation in experiment
67% at 20℃; for 6 h; Compound 27j was synthesized by the method outlined in FIG. 1. Briefly, Compound 27j was synthesized by first complexing succinic anhydride with sulfathiazole by reacting these compounds at room temperature for 6 hours in tetrahydrofuran (THF) in the presence of triethylamine (TEA) to produce succinylsulfathiazole as a white solid (67percent yield). The succinylsulfathiazole was then reacted for 2 hours at room temperature with O-(N-succinimidyl)-1,1,3,3-tetramethyluronium tetrafluoroborate (TSTU) in dichloromethane in the presence of TEA to produce the corresponding succinimidyl ester, which was reacted with 1-(4-aminobutyl)-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide in dichloromethane in the presence of TEA at room temperature for 16 hours to produce Compound 27j as a yellow gummy mass (45percent yield). Compound 27j was characterized by NMR, two-dimensional NMR, and mass spectroscopy.
Reference: [1] Pharmaceutical Chemistry Journal, 1997, vol. 31, # 9, p. 471 - 473
[2] Patent: US2007/292352, 2007, A1, . Location in patent: Page/Page column 45
[3] Patent: US2324013, 1941, ,
[4] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
[5] Patent: US2324014, 1941, ,
[6] Rum. Med. Rev., 1957, vol. 2, p. 96
[7] Patent: US2391853, 1942, ,
[8] Rum. Med. Rev., 1957, vol. 2, p. 96
[9] Patent: CH242247, 1944, ,
[10] Patent: CH242247, 1944, ,
  • 2
  • [ 36340-57-5 ]
  • [ 116-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
[2] Journal of the Chemical Society, 1946, p. 751
  • 3
  • [ 72-14-0 ]
  • [ 116-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
[2] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
  • 4
  • [ 96-50-4 ]
  • [ 5694-39-3 ]
  • [ 116-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
  • 5
  • [ 110-15-6 ]
  • [ 72-14-0 ]
  • [ 116-43-8 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 1572,1573, 1574
Same Skeleton Products
Historical Records