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[ CAS No. 215523-34-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 215523-34-5
Chemical Structure| 215523-34-5
Chemical Structure| 215523-34-5
Structure of 215523-34-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 215523-34-5 ]

CAS No. :215523-34-5 MDL No. :MFCD00202900
Formula : C9H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SNLMOXFUCILIPL-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :735156
Synonyms :

Calculated chemistry of [ 215523-34-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.5
TPSA : 63.08 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 0.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.983 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.01 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.349 mg/ml ; 0.002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 215523-34-5 ]

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

Application In Synthesis of [ 215523-34-5 ]

* 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 [ 215523-34-5 ]
  • Downstream synthetic route of [ 215523-34-5 ]

[ 215523-34-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 7521-41-7 ]
  • [ 600-22-6 ]
  • [ 215523-34-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 15, p. 6214 - 6224
[2] Patent: US2018/305353, 2018, A1, . Location in patent: Paragraph 0851-0853
  • 2
  • [ 1569-16-0 ]
  • [ 215523-34-5 ]
Reference: [1] Synlett, 2006, # 3, p. 379 - 382
[2] Journal of Organic Chemistry, 1990, vol. 55, # 9, p. 2838 - 2842
[3] Journal of the American Chemical Society, 2018, vol. 140, # 28, p. 8662 - 8666
  • 3
  • [ 64379-45-9 ]
  • [ 215523-34-5 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 28, p. 8662 - 8666
  • 4
  • [ 85191-50-0 ]
  • [ 215523-34-5 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 2, p. 178 - 179
  • 5
  • [ 125902-24-1 ]
  • [ 215523-34-5 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 9, p. 2838 - 2842
  • 6
  • [ 2802-08-6 ]
  • [ 215523-34-5 ]
Reference: [1] Synlett, 2006, # 3, p. 379 - 382
  • 7
  • [ 7521-41-7 ]
  • [ 215523-34-5 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 28, p. 8662 - 8666
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