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[ CAS No. 96-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96-75-3
Chemical Structure| 96-75-3
Structure of 96-75-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 96-75-3 ]

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Alternatived Products of [ 96-75-3 ]

Product Details of [ 96-75-3 ]

CAS No. :96-75-3 MDL No. :MFCD00035755
Formula : C6H6N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :LTASFWDWBYFZQQ-UHFFFAOYSA-N
M.W : 218.19 Pubchem ID :66786
Synonyms :

Calculated chemistry of [ 96-75-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.53
TPSA : 134.59 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) : -10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.41
Log Po/w (XLOGP3) : -3.63
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : -0.46
Log Po/w (SILICOS-IT) : -2.53
Consensus Log Po/w : -1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.91
Solubility : 1770.0 mg/ml ; 8.11 mol/l
Class : Highly soluble
Log S (Ali) : 1.39
Solubility : 5350.0 mg/ml ; 24.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.78
Solubility : 36.5 mg/ml ; 0.167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.68

Safety of [ 96-75-3 ]

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

Application In Synthesis of [ 96-75-3 ]

* 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 [ 96-75-3 ]
  • Downstream synthetic route of [ 96-75-3 ]

[ 96-75-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 2942-06-5 ]
  • [ 96-75-3 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2010, vol. 328, # 1-2, p. 99 - 107
  • 2
  • [ 2941-63-1 ]
  • [ 96-75-3 ]
Reference: [1] Patent: US4548761, 1985, A,
  • 3
  • [ 100-01-6 ]
  • [ 96-75-3 ]
Reference: [1] Journal of the American Chemical Society, 1921, vol. 43, p. 311
[2] Journal of the Chemical Society, 1920, vol. 117, p. 1407
[3] Journal of the Indian Chemical Society, 1927, vol. 4, p. 323[4] Chem. Zentralbl., 1928, vol. 99, # I, p. 491
[5] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5647 - 5647
  • 4
  • [ 96-67-3 ]
  • [ 53250-82-1 ]
  • [ 108-46-3 ]
  • [ 96-75-3 ]
Reference: [1] Patent: US4491543, 1985, A,
  • 5
  • [ 96-73-1 ]
  • [ 96-75-3 ]
Reference: [1] Grundlegende Operationen der Farbenchemie, 5. Aufl. <Wien 1943>, S. 96,
[2] Recueil des Travaux Chimiques des Pays-Bas, 1929, vol. 48, p. 766
[3] Chemische Berichte, 1891, vol. 24, p. 3796
  • 6
  • [ 23323-52-6 ]
  • [ 96-75-3 ]
Reference: [1] Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry, 2007, vol. 46, # 8, p. 1283 - 1288
  • 7
  • [ 7664-93-9 ]
  • [ 7553-56-2 ]
  • [ 100-01-6 ]
  • [ 96-75-3 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 1407
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