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[ CAS No. 80-08-0 ] {[proInfo.proName]}

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Chemical Structure| 80-08-0
Chemical Structure| 80-08-0
Structure of 80-08-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80-08-0 ]

CAS No. :80-08-0 MDL No. :MFCD00007887
Formula : C12H12N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MQJKPEGWNLWLTK-UHFFFAOYSA-N
M.W : 248.30 Pubchem ID :2955
Synonyms :
4,4′-Diaminodiphenyl sulfone;DDS;Sulfona;4,4'-Sulfonyldianiline;Diaphenylsulfone;NSC 6091;4,4'-Diaminodiphenyl sulfone;Dapson
Chemical Name :4,4'-Sulfonyldianiline

Calculated chemistry of [ 80-08-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.19
TPSA : 94.56 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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 2.78
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 1.03 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.71 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0185 mg/ml ; 0.0000746 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 80-08-0 ]

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 [ 80-08-0 ]

* 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 [ 80-08-0 ]
  • Downstream synthetic route of [ 80-08-0 ]

[ 80-08-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 80-08-0 ]
  • [ 80-09-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1923, vol. 433, p. 342
  • 2
  • [ 80-07-9 ]
  • [ 7146-68-1 ]
  • [ 80-08-0 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, p. 209 - 210[2] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 1, p. 234 - 235
[3] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, p. 209 - 210[4] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 1, p. 234 - 235
[5] Journal of Organic Chemistry USSR (English Translation), 1987, vol. 23, p. 209 - 210[6] Zhurnal Organicheskoi Khimii, 1987, vol. 23, # 1, p. 234 - 235
[7] Chimica e l'Industria (Milan, Italy), 1944, vol. 26, p. 7
  • 3
  • [ 80-08-0 ]
  • [ 2050-48-8 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1987, vol. 96, # 1, p. 41 - 50
  • 4
  • [ 108-30-5 ]
  • [ 80-08-0 ]
  • [ 5934-14-5 ]
Reference: [1] Patent: US2268754, 1940, ,
[2] Patent: CN103420879, 2016, B, . Location in patent: Paragraph 0018-0020
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