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[ CAS No. 110960-73-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 110960-73-1
Chemical Structure| 110960-73-1
Chemical Structure| 110960-73-1
Structure of 110960-73-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110960-73-1 ]

CAS No. :110960-73-1 MDL No. :MFCD07369107
Formula : C8H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VVZGEVKJTLFQQS-UHFFFAOYSA-N
M.W : 166.18 Pubchem ID :13192893
Synonyms :

Calculated chemistry of [ 110960-73-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.08
TPSA : 52.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.59 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.31 mg/ml ; 0.0319 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.51 mg/ml ; 0.00307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 110960-73-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 110960-73-1 ]

* 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 [ 110960-73-1 ]
  • Downstream synthetic route of [ 110960-73-1 ]

[ 110960-73-1 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 626-34-6 ]
  • [ 122-51-0 ]
  • [ 110960-73-1 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 10, p. 2161 - 2164
  • 2
  • [ 134653-70-6 ]
  • [ 3473-63-0 ]
  • [ 110960-73-1 ]
Reference: [1] Patent: WO2011/42797, 2011, A1, . Location in patent: Page/Page column 69
  • 3
  • [ 3473-63-0 ]
  • [ 3788-94-1 ]
  • [ 110960-73-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1987, # 2, p. 318 - 324
  • 4
  • [ 290-87-9 ]
  • [ 1149-24-2 ]
  • [ 110960-73-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249
  • 5
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 6
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 7
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 8
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 9
  • [ 290-87-9 ]
  • [ 6313-33-3 ]
  • [ 110960-73-1 ]
Reference: [1] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[2] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
[3] Doklady Chemistry, 1987, vol. 292, p. 12 - 15[4] Dokl. Akad. Nauk SSSR Ser. Khim., 1987, vol. 292, # 2, p. 364 - 369
  • 10
  • [ 290-87-9 ]
  • [ 110960-73-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1992, vol. 28, # 9, p. 1054 - 1059[2] Khimiya Geterotsiklicheskikh Soedinenii, 1992, # 9, p. 1243 - 1249
  • 11
  • [ 110960-73-1 ]
  • [ 157335-92-7 ]
Reference: [1] Patent: WO2011/42797, 2011, A1, . Location in patent: Page/Page column 69-70
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