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[ CAS No. 17507-05-0 ] {[proInfo.proName]}

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Chemical Structure| 17507-05-0
Chemical Structure| 17507-05-0
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Product Details of [ 17507-05-0 ]

CAS No. :17507-05-0 MDL No. :MFCD00089450
Formula : C15H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :IAOCKKZVKNCZPK-UHFFFAOYSA-N
M.W : 223.27 Pubchem ID :28576
Synonyms :

Calculated chemistry of [ 17507-05-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.47
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.143 mg/ml ; 0.000642 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.497 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000772 mg/ml ; 0.00000346 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 17507-05-0 ]

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 [ 17507-05-0 ]

* 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 [ 17507-05-0 ]
  • Downstream synthetic route of [ 17507-05-0 ]

[ 17507-05-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 17507-05-0 ]
  • [ 7651-81-2 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 25, p. 8943 - 8951
  • 2
  • [ 140-29-4 ]
  • [ 100-52-7 ]
  • [ 17507-05-0 ]
Reference: [1] Synthetic Communications, 2002, vol. 32, # 12, p. 1787 - 1790
[2] European Journal of Medicinal Chemistry, 1990, vol. 25, # 4, p. 375 - 378
[3] Acta Chimica Hungarica, 1986, vol. 121, # 3, p. 237 - 242
  • 3
  • [ 151832-39-2 ]
  • [ 17507-05-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 2, p. 381 - 387
[2] Medicinal Chemistry Research, 2000, vol. 10, # 1, p. 58 - 68
  • 4
  • [ 7651-81-2 ]
  • [ 71-43-2 ]
  • [ 17507-05-0 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 25, p. 8943 - 8951
  • 5
  • [ 103-81-1 ]
  • [ 17507-05-0 ]
Reference: [1] Medicinal Chemistry Research, 2000, vol. 10, # 1, p. 58 - 68
[2] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 2, p. 381 - 387
  • 6
  • [ 100-52-7 ]
  • [ 103-81-1 ]
  • [ 17507-05-0 ]
Reference: [1] Acta Chimica Hungarica, 1986, vol. 121, # 3, p. 237 - 242
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