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[ CAS No. 23972-41-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23972-41-0
Chemical Structure| 23972-41-0
Chemical Structure| 23972-41-0
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Product Details of [ 23972-41-0 ]

CAS No. :23972-41-0 MDL No. :MFCD01713554
Formula : C10H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZLNGFYDJXZZFJP-UHFFFAOYSA-N
M.W : 163.22 Pubchem ID :91101
Synonyms :

Calculated chemistry of [ 23972-41-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.52
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.28 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 11.6 mg/ml ; 0.0709 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.143 mg/ml ; 0.000875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 23972-41-0 ]

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

Application In Synthesis of [ 23972-41-0 ]

* 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 [ 23972-41-0 ]
  • Downstream synthetic route of [ 23972-41-0 ]

[ 23972-41-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 23980-75-8 ]
  • [ 23972-41-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1976, vol. 11, p. 201 - 207
  • 2
  • [ 321977-41-7 ]
  • [ 23972-41-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 2, p. 830 - 847
  • 3
  • [ 953986-10-2 ]
  • [ 23972-41-0 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 30, p. 10245 - 10247
  • 4
  • [ 74572-09-1 ]
  • [ 23972-41-0 ]
Reference: [1] Patent: US3983111, 1976, A,
  • 5
  • [ 23980-35-0 ]
  • [ 23972-41-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1976, vol. 11, p. 201 - 207
  • 6
  • [ 292638-84-7 ]
  • [ 23972-41-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2815 - 2821
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