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[ CAS No. 174500-20-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 174500-20-0
Chemical Structure| 174500-20-0
Structure of 174500-20-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174500-20-0 ]

CAS No. :174500-20-0 MDL No. :MFCD01863586
Formula : C23H19N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLHBIMJNCKZZQO-NHCUHLMSSA-N
M.W : 369.42 Pubchem ID :7010100
Synonyms :

Calculated chemistry of [ 174500-20-0 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.33
TPSA : 56.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.38
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 5.45
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.85
Solubility : 0.00522 mg/ml ; 0.0000141 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00511 mg/ml ; 0.0000138 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.75
Solubility : 0.00000654 mg/ml ; 0.0000000177 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 174500-20-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 174500-20-0 ]

* 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 [ 174500-20-0 ]
  • Downstream synthetic route of [ 174500-20-0 ]

[ 174500-20-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 3739-94-4 ]
  • [ 56613-81-1 ]
  • [ 174500-20-0 ]
Reference: [1] Organic letters, 2000, vol. 2, # 7, p. 1001 - 1004
  • 2
  • [ 3739-94-4 ]
  • [ 20989-17-7 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 23, p. 4335 - 4338
  • 3
  • [ 873654-26-3 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 49, p. 8987 - 8990
  • 4
  • [ 2893-33-6 ]
  • [ 20989-17-7 ]
  • [ 174500-20-0 ]
Reference: [1] Synlett, 2005, # 15, p. 2321 - 2324
  • 5
  • [ 499-83-2 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 49, p. 8987 - 8990
[2] Tetrahedron Letters, 2003, vol. 44, # 23, p. 4335 - 4338
  • 6
  • [ 2893-33-6 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
  • 7
  • [ 3739-94-4 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 49, p. 8987 - 8990
  • 8
  • [ 20989-17-7 ]
  • [ 55309-58-5 ]
  • [ 174500-20-0 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
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