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[ CAS No. 54802-10-7 ]

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3d Animation Molecule Structure of 54802-10-7
Chemical Structure| 54802-10-7
Chemical Structure| 54802-10-7
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Product Details of [ 54802-10-7 ]

CAS No. :54802-10-7 MDL No. :MFCD00457147
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FXOYSSLDDDZIJN-UHFFFAOYSA-N
M.W :176.17 g/mol Pubchem ID :600546
Synonyms :

Calculated chemistry of [ 54802-10-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.71
TPSA : 82.25 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.967 mg/ml ; 0.00549 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.327 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.538 mg/ml ; 0.00305 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 54802-10-7 ]

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

Application In Synthesis of [ 54802-10-7 ]

* 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 [ 54802-10-7 ]
  • Downstream synthetic route of [ 54802-10-7 ]

[ 54802-10-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 54802-10-7 ]
  • [ 57-13-6 ]
  • [ 62208-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1976, vol. 14, p. 688 - 691
  • 2
  • [ 54802-10-7 ]
  • [ 39876-88-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1976, vol. 14, p. 688 - 691
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1976, vol. 14, p. 688 - 691
  • 3
  • [ 54802-12-9 ]
  • [ 54802-10-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 4, p. 625 - 635
[2] Patent: US2011/178107, 2011, A1, . Location in patent: Page/Page column 62; 64
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 11, p. 3727 - 3731
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 11, p. 3732 - 3738
  • 4
  • [ 611-20-1 ]
  • [ 54802-10-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2004, vol. 2, # 4, p. 625 - 635
[2] Patent: US2011/178107, 2011, A1,
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 11, p. 3732 - 3738
  • 5
  • [ 54802-10-7 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
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