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[ CAS No. 29427-58-5 ] {[proInfo.proName]}

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Chemical Structure| 29427-58-5
Chemical Structure| 29427-58-5
Structure of 29427-58-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29427-58-5 ]

CAS No. :29427-58-5 MDL No. :MFCD00013132
Formula : C2H8N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :MDFRYRPNRLLJHT-UHFFFAOYSA-N
M.W : 172.16 Pubchem ID :169039
Synonyms :

Calculated chemistry of [ 29427-58-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 33.33
TPSA : 142.08 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.86
Log Po/w (XLOGP3) : -1.75
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -2.43
Log Po/w (SILICOS-IT) : -0.77
Consensus Log Po/w : -1.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.26
Solubility : 314.0 mg/ml ; 1.82 mol/l
Class : Highly soluble
Log S (Ali) : -0.72
Solubility : 32.9 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.39
Solubility : 425.0 mg/ml ; 2.47 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 29427-58-5 ]

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 [ 29427-58-5 ]

* 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 [ 29427-58-5 ]
  • Downstream synthetic route of [ 29427-58-5 ]

[ 29427-58-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 29427-58-5 ]
  • [ 141-97-9 ]
  • [ 55996-28-6 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 17, p. 3313 - 3320
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