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[ CAS No. 115777-72-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115777-72-5
Chemical Structure| 115777-72-5
Structure of 115777-72-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115777-72-5 ]

CAS No. :115777-72-5 MDL No. :MFCD20640613
Formula : C7H6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :XLKOQFSMGITOGW-UHFFFAOYSA-N
M.W : 186.19 Pubchem ID :13899777
Synonyms :

Calculated chemistry of [ 115777-72-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.56
TPSA : 91.84 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.16 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (Ali) : -2.85
Solubility : 0.263 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.12
Solubility : 14.2 mg/ml ; 0.0762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 115777-72-5 ]

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 [ 115777-72-5 ]

* 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 [ 115777-72-5 ]
  • Downstream synthetic route of [ 115777-72-5 ]

[ 115777-72-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 15226-74-1 ]
  • [ 115777-72-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 3, p. 419 - 425
  • 2
  • [ 15226-74-1 ]
  • [ 313697-13-1 ]
  • [ 115777-72-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 3, p. 419 - 425
  • 3
  • [ 5118-06-9 ]
  • [ 115777-72-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2017, vol. 359, # 3, p. 419 - 425
  • 4
  • [ 67-56-1 ]
  • [ 1451-95-2 ]
  • [ 115777-72-5 ]
  • [ 14300-68-6 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 133,136
  • 5
  • [ 67-56-1 ]
  • [ 6007-83-6 ]
  • [ 115777-72-5 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 133,136
  • 6
  • [ 7446-70-0 ]
  • [ 7719-09-7 ]
  • [ 115777-73-6 ]
  • [ 71-43-2 ]
  • [ 115777-72-5 ]
  • [ 859794-00-6 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 133,136
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