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[ CAS No. 5025-82-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5025-82-1
Chemical Structure| 5025-82-1
Structure of 5025-82-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5025-82-1 ]

CAS No. :5025-82-1 MDL No. :MFCD00070139
Formula : C6H9NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :WXTBYSIPOKXCPM-UHFFFAOYSA-N
M.W : 175.21 Pubchem ID :98928
Synonyms :

Calculated chemistry of [ 5025-82-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.22
TPSA : 82.91 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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.02
Log Po/w (XLOGP3) : -0.13
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 34.0 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 12.2 mg/ml ; 0.0696 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.37
Solubility : 408.0 mg/ml ; 2.33 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.15

Safety of [ 5025-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5025-82-1 ]

* 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 [ 5025-82-1 ]
  • Downstream synthetic route of [ 5025-82-1 ]

[ 5025-82-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-24-7 ]
  • [ 444-27-9 ]
  • [ 5025-82-1 ]
  • [ 1156496-63-7 ]
Reference: [1] Patent: WO2009/65797, 2009, A1, . Location in patent: Page/Page column 8-9; 10
[2] Patent: WO2009/65797, 2009, A1, . Location in patent: Page/Page column 13
[3] Patent: WO2009/65797, 2009, A1, . Location in patent: Page/Page column 9
[4] Patent: WO2009/65797, 2009, A1, . Location in patent: Page/Page column 9-15; 16
[5] Patent: WO2009/65797, 2009, A1, . Location in patent: Page/Page column 15
  • 2
  • [ 108-24-7 ]
  • [ 34592-47-7 ]
  • [ 5025-82-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1976, vol. 19, p. 1002 - 1007
  • 3
  • [ 108-24-7 ]
  • [ 444-27-9 ]
  • [ 5025-82-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 11, p. 2109 - 2115
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