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[ CAS No. 118727-34-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118727-34-7
Chemical Structure| 118727-34-7
Chemical Structure| 118727-34-7
Structure of 118727-34-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118727-34-7 ]

CAS No. :118727-34-7 MDL No. :MFCD18207723
Formula : C24H21N3 Boiling Point : -
Linear Structure Formula :- InChI Key :QHQSCKLPDVSEBJ-UHFFFAOYSA-N
M.W :351.44 Pubchem ID :12058813
Synonyms :

Calculated chemistry of [ 118727-34-7 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 3.0
Molar Refractivity : 115.96
TPSA : 78.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.91
Log Po/w (WLOGP) : 5.46
Log Po/w (MLOGP) : 4.2
Log Po/w (SILICOS-IT) : 4.46
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00402 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00199 mg/ml ; 0.00000565 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.83
Solubility : 0.000000519 mg/ml ; 0.0000000015 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.05

Safety of [ 118727-34-7 ]

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 [ 118727-34-7 ]

* 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 [ 118727-34-7 ]
  • Downstream synthetic route of [ 118727-34-7 ]

[ 118727-34-7 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 118727-34-7 ]
  • [ 612-71-5 ]
  • [ 343239-58-7 ]
Reference: [1] Journal of Physical Chemistry, 1996, vol. 100, # 42, p. 17079 - 17082
  • 2
  • [ 29102-61-2 ]
  • [ 118727-34-7 ]
Reference: [1] Macromolecules, 2013, vol. 46, # 8, p. 3058 - 3066
[2] Journal of Materials Chemistry A, 2014, vol. 2, # 44, p. 18881 - 18888
[3] Chemistry - A European Journal, 2017, vol. 23, # 15, p. 3542 - 3547
[4] Chemistry - A European Journal, 2015, vol. 21, # 30, p. 10666 - 10670
[5] Journal of the American Chemical Society, 2017, vol. 139, # 7, p. 2786 - 2793
[6] Tetrahedron Letters, 2018, vol. 59, # 11, p. 1023 - 1027
[7] Journal of Physical Chemistry B, 2005, vol. 109, # 2, p. 724 - 730
[8] Tetrahedron, 2007, vol. 63, # 31, p. 7443 - 7448
[9] Chemistry - A European Journal, 2006, vol. 12, # 12, p. 3287 - 3294
[10] Tetrahedron, 2010, vol. 66, # 19, p. 3553 - 3563
[11] Polymer, 2013, vol. 54, # 13, p. 3223 - 3229
[12] Angewandte Chemie - International Edition, 2015, vol. 54, # 30, p. 8658 - 8661[13] Angew. Chem., 2015, vol. 127, # 30, p. 8782 - 8785,4
[14] Journal of the American Chemical Society, 2018, vol. 140, # 3, p. 984 - 992
[15] Journal of the American Chemical Society, 2018,
  • 3
  • [ 626-39-1 ]
  • [ 89415-43-0 ]
  • [ 118727-34-7 ]
Reference: [1] Chemical Communications, 2010, vol. 46, # 47, p. 8932 - 8934
  • 4
  • [ 100-19-6 ]
  • [ 118727-34-7 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 31, p. 7443 - 7448
[2] Journal of Physical Chemistry B, 2005, vol. 109, # 2, p. 724 - 730
[3] Tetrahedron Letters, 2008, vol. 49, # 33, p. 4918 - 4921
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 30, p. 8658 - 8661[5] Angew. Chem., 2015, vol. 127, # 30, p. 8782 - 8785,4
[6] Tetrahedron Letters, 2018, vol. 59, # 11, p. 1023 - 1027
[7] Journal of the American Chemical Society, 2018,
  • 5
  • [ 99-92-3 ]
  • [ 118727-34-7 ]
Reference: [1] Green Chemistry, 2010, vol. 12, # 8, p. 1370 - 1372
[2] European Journal of Organic Chemistry, 2011, # 28, p. 5696 - 5703
  • 6
  • [ 876593-24-7 ]
  • [ 118727-34-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
  • 7
  • [ 380430-49-9 ]
  • [ 118727-34-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
[2] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
  • 8
  • [ 626-39-1 ]
  • [ 214360-73-3 ]
  • [ 118727-34-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 35, p. 11310 - 11315[2] Angew. Chem., 2018, vol. 130, p. 11480 - 11485,6
  • 9
  • [ 626-39-1 ]
  • [ 118727-34-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 763 - 776
  • 10
  • [ 14235-81-5 ]
  • [ 326002-92-0 ]
  • [ 118727-34-7 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 27, p. 8482 - 8489
  • 11
  • [ 555-16-8 ]
  • [ 118727-34-7 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 3, p. 984 - 992
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