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[ CAS No. 4464-60-2 ] {[proInfo.proName]}

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Chemical Structure| 4464-60-2
Chemical Structure| 4464-60-2
Structure of 4464-60-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4464-60-2 ]

CAS No. :4464-60-2 MDL No. :MFCD09836630
Formula : C15H8N2OS2 Boiling Point : -
Linear Structure Formula :- InChI Key :QLMKKZCKMXLQIL-UHFFFAOYSA-N
M.W : 296.37 Pubchem ID :622746
Synonyms :

Calculated chemistry of [ 4464-60-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.67
TPSA : 99.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 4.84
Log Po/w (WLOGP) : 4.14
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 5.64
Consensus Log Po/w : 3.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.00163 mg/ml ; 0.00000549 mol/l
Class : Moderately soluble
Log S (Ali) : -6.66
Solubility : 0.0000649 mg/ml ; 0.000000219 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.0
Solubility : 0.000297 mg/ml ; 0.000001 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 4464-60-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4464-60-2 ]

* 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 [ 4464-60-2 ]
  • Downstream synthetic route of [ 4464-60-2 ]

[ 4464-60-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1945-78-4 ]
  • [ 4464-60-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1997, vol. 127, # 4, p. 197 - 200
[2] Gazzetta Chimica Italiana, 1996, vol. 126, # 6, p. 329 - 338
[3] Gazzetta Chimica Italiana, 1994, vol. 124, # 8, p. 301 - 308
[4] Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 7, p. 497 - 502
[5] Zhurnal Obshchei Khimii, 1951, vol. 21, p. 2199,2201, 2202; engl. Ausg. S. 2463, 2464,2465
  • 2
  • [ 32137-73-8 ]
  • [ 75-44-5 ]
  • [ 4464-60-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, p. 1011 - 1014
  • 3
  • [ 95-16-9 ]
  • [ 79-37-8 ]
  • [ 4464-60-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1977, p. 159 - 168
  • 4
  • [ 95-16-9 ]
  • [ 19158-51-1 ]
  • [ 4464-60-2 ]
  • [ 2602-85-9 ]
Reference: [1] Heterocycles, 1997, vol. 46, # 1, p. 443 - 450
  • 5
  • [ 1945-78-4 ]
  • [ 4464-60-2 ]
  • [ 178813-61-1 ]
Reference: [1] Gazzetta Chimica Italiana, 1996, vol. 126, # 6, p. 329 - 338
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