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[ CAS No. 2942-08-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2942-08-7
Chemical Structure| 2942-08-7
Chemical Structure| 2942-08-7
Structure of 2942-08-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2942-08-7 ]

CAS No. :2942-08-7 MDL No. :MFCD00022885
Formula : C7H4N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :HTEFJELLZLFAQE-UHFFFAOYSA-N
M.W : 180.18 Pubchem ID :601876
Synonyms :

Calculated chemistry of [ 2942-08-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.44
TPSA : 86.95 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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.261 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (Ali) : -3.67
Solubility : 0.0385 mg/ml ; 0.000214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.805 mg/ml ; 0.00447 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 2942-08-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2942-08-7 ]

* 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 [ 2942-08-7 ]
  • Downstream synthetic route of [ 2942-08-7 ]

[ 2942-08-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 95-16-9 ]
  • [ 2942-05-4 ]
  • [ 2942-08-7 ]
  • [ 2942-06-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 1394 - 1397[2] Zhurnal Obshchei Khimii, 1960, vol. 30, p. 1363 - 1366
  • 2
  • [ 95-16-9 ]
  • [ 2942-08-7 ]
  • [ 2942-06-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1949, p. 103,111
  • 3
  • [ 2942-08-7 ]
  • [ 6973-51-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1960, vol. 30, p. 1394 - 1397[2] Zhurnal Obshchei Khimii, 1960, vol. 30, p. 1363 - 1366
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