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[ CAS No. 52603-48-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52603-48-2
Chemical Structure| 52603-48-2
Chemical Structure| 52603-48-2
Structure of 52603-48-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52603-48-2 ]

CAS No. :52603-48-2 MDL No. :MFCD01105451
Formula : C7H5N3S Boiling Point : -
Linear Structure Formula :- InChI Key :GCSCENSWKWQJQG-UHFFFAOYSA-N
M.W : 163.20 Pubchem ID :819555
Synonyms :

Calculated chemistry of [ 52603-48-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.12
TPSA : 101.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.634 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0323 mg/ml ; 0.000198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.86
Solubility : 2.26 mg/ml ; 0.0139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.56

Safety of [ 52603-48-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52603-48-2 ]

* 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 [ 52603-48-2 ]
  • Downstream synthetic route of [ 52603-48-2 ]

[ 52603-48-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1118-61-2 ]
  • [ 109-77-3 ]
  • [ 52603-48-2 ]
Reference: [1] Liebigs Annalen der Chemie, 1990, # 12, p. 1215 - 1219
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