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[ CAS No. 32580-41-9 ] {[proInfo.proName]}

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Chemical Structure| 32580-41-9
Chemical Structure| 32580-41-9
Structure of 32580-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32580-41-9 ]

CAS No. :32580-41-9 MDL No. :MFCD00034019
Formula : C8H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYSBWHYLQMVOOL-UHFFFAOYSA-N
M.W : 180.16 Pubchem ID :11252333
Synonyms :

Calculated chemistry of [ 32580-41-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.86
TPSA : 88.91 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : -0.71
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.17 mg/ml ; 0.0065 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.143 mg/ml ; 0.000795 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.17 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 32580-41-9 ]

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 [ 32580-41-9 ]

* 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 [ 32580-41-9 ]
  • Downstream synthetic route of [ 32580-41-9 ]

[ 32580-41-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1846-33-9 ]
  • [ 32580-41-9 ]
Reference: [1] Patent: US4379929, 1983, A,
  • 2
  • [ 41019-20-9 ]
  • [ 32580-41-9 ]
Reference: [1] Patent: US6342079, 2002, B1, . Location in patent: Page column 3
[2] Journal of Organic Chemistry, 1946, vol. 11, p. 405,412
[3] Journal of the Chemical Society, 1945, p. 646,655
[4] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3400 - 3407
  • 3
  • [ 5234-26-4 ]
  • [ 32580-41-9 ]
Reference: [1] Journal of Organic Chemistry, 1946, vol. 11, p. 405,412
[2] Journal of the Chemical Society, 1945, p. 646,655
  • 4
  • [ 861611-98-5 ]
  • [ 32580-41-9 ]
  • [ 20864-49-7 ]
Reference: [1] Chemische Berichte, 1915, vol. 48, p. 537,542 Anm. 2, 543, 573
  • 5
  • [ 7664-93-9 ]
  • [ 861611-98-5 ]
  • [ 32580-41-9 ]
  • [ 20864-49-7 ]
Reference: [1] Chemische Berichte, 1915, vol. 48, p. 537,542 Anm. 2, 543, 573
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