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[ CAS No. 6294-52-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6294-52-6
Chemical Structure| 6294-52-6
Chemical Structure| 6294-52-6
Structure of 6294-52-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6294-52-6 ]

CAS No. :6294-52-6 MDL No. :MFCD01663342
Formula : C9H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KJRDZJGBIBLGKB-UHFFFAOYSA-N
M.W : 210.25 Pubchem ID :94938
Synonyms :

Calculated chemistry of [ 6294-52-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.01
TPSA : 85.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.393 mg/ml ; 0.00187 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.085 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.282 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 6294-52-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6294-52-6 ]

* 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 [ 6294-52-6 ]
  • Downstream synthetic route of [ 6294-52-6 ]

[ 6294-52-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 333-20-0 ]
  • [ 6315-89-5 ]
  • [ 6294-52-6 ]
Reference: [1] Synthesis, 2005, # 11, p. 1838 - 1844
[2] European Journal of Pharmaceutical Sciences, 2001, vol. 14, # 3, p. 209 - 216
[3] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 664 - 677
[4] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 22, p. 5387 - 5394
  • 2
  • [ 1147550-11-5 ]
  • [ 6315-89-5 ]
  • [ 6294-52-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 45, p. 8392 - 8394
[2] European Journal of Organic Chemistry, 2011, # 31, p. 6206 - 6217
[3] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 477 - 486
  • 3
  • [ 6315-89-5 ]
  • [ 6294-52-6 ]
Reference: [1] Antimicrobial Agents and Chemotherapy, 2015, vol. 59, # 2, p. 1100 - 1109
  • 4
  • [ 1147550-11-5 ]
  • [ 6315-89-5 ]
  • [ 6294-52-6 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2013, vol. 28, # 6, p. 1331 - 1345
  • 5
  • [ 186581-53-3 ]
  • [ 50850-96-9 ]
  • [ 6294-52-6 ]
Reference: [1] Australian Journal of Chemistry, 1983, vol. 36, # 11, p. 2307 - 2316
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