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[ CAS No. 27148-03-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27148-03-4
Chemical Structure| 27148-03-4
Chemical Structure| 27148-03-4
Structure of 27148-03-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27148-03-4 ]

CAS No. :27148-03-4 MDL No. :MFCD18451364
Formula : C7H5NO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :BAVQVWLILLHJKA-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :3035171
Synonyms :

Calculated chemistry of [ 27148-03-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.09
TPSA : 86.64 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.799 mg/ml ; 0.00401 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.23 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.36 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 27148-03-4 ]

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 [ 27148-03-4 ]

* 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 [ 27148-03-4 ]
  • Downstream synthetic route of [ 27148-03-4 ]

[ 27148-03-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 27148-03-4 ]
  • [ 936-16-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 4, p. 756 - 784
[2] Journal of Chemical Research, Miniprint, 1990, # 4, p. 756 - 784
  • 2
  • [ 81-07-2 ]
  • [ 27148-03-4 ]
Reference: [1] Pharmazie, 2005, vol. 60, # 10, p. 723 - 731
[2] Gazzetta Chimica Italiana, 1916, vol. 46 I, p. 234,236
[3] Gazzetta Chimica Italiana, 1915, vol. 45 I, p. 547
[4] Journal of Organic Chemistry, 1951, vol. 16, p. 1582,1585
[5] Journal of Chemical Crystallography, 1994, vol. 24, # 9, p. 581 - 586
[6] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2008, vol. 63, # 7, p. 877 - 879
[7] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2007, vol. 62, # 12, p. 1530 - 1534
[8] Inorganica Chimica Acta, 2018, vol. 479, p. 266 - 274
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