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[ CAS No. 22433-76-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22433-76-7
Chemical Structure| 22433-76-7
Chemical Structure| 22433-76-7
Structure of 22433-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22433-76-7 ]

CAS No. :22433-76-7 MDL No. :MFCD00460662
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GJEUIVYGSBNNKW-UHFFFAOYSA-N
M.W :186.21 Pubchem ID :31176
Synonyms :

Calculated chemistry of [ 22433-76-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.06
TPSA : 41.99 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.799 mg/ml ; 0.00429 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.69 mg/ml ; 0.00909 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0152 mg/ml ; 0.0000815 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 22433-76-7 ]

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 [ 22433-76-7 ]

* 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 [ 22433-76-7 ]
  • Downstream synthetic route of [ 22433-76-7 ]

[ 22433-76-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 60-35-5 ]
  • [ 612-57-7 ]
  • [ 22433-76-7 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 13, p. 6794 - 6813
[2] Journal of the American Chemical Society, 2007, vol. 129, # 43, p. 13001 - 13007
  • 2
  • [ 580-15-4 ]
  • [ 108-24-7 ]
  • [ 22433-76-7 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 2, p. 1114 - 1126
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 5, p. 847 - 858
[3] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 9, p. 955 - 977
[4] Justus Liebigs Annalen der Chemie, 1900, vol. 310, p. 75,84
[5] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 17, p. 4533 - 4536
  • 3
  • [ 613-50-3 ]
  • [ 22433-76-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1900, vol. 310, p. 75,84
[2] Justus Liebigs Annalen der Chemie, 1900, vol. 310, p. 75,84
[3] Journal of the Chemical Society. Perkin Transactions 1, 2001, # 9, p. 955 - 977
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