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[ CAS No. 46460-73-5 ] {[proInfo.proName]}

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Chemical Structure| 46460-73-5
Chemical Structure| 46460-73-5
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Product Details of [ 46460-73-5 ]

CAS No. :46460-73-5 MDL No. :MFCD02094511
Formula : C11H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JXWABCYGGVHAHB-UHFFFAOYSA-N
M.W : 208.26 Pubchem ID :417669
Synonyms :

Calculated chemistry of [ 46460-73-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.82
TPSA : 64.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 6.48 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.79
Solubility : 3.34 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.082 mg/ml ; 0.000394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 46460-73-5 ]

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 [ 46460-73-5 ]

* 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 [ 46460-73-5 ]
  • Downstream synthetic route of [ 46460-73-5 ]

[ 46460-73-5 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 501-53-1 ]
  • [ 109-76-2 ]
  • [ 46460-73-5 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 31, p. 5811 - 5818
[2] Synthesis, 1984, # 12, p. 1032 - 1033
[3] Journal of medicinal chemistry, 1967, vol. 10, # 5, p. 904 - 908
[4] Tetrahedron Letters, 1994, vol. 35, # 30, p. 5323 - 5326
[5] Journal of the American Chemical Society, 2005, vol. 127, # 26, p. 9593 - 9602
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 4, p. 782 - 793
[7] Dalton Transactions, 2007, # 43, p. 4980 - 4987
[8] Patent: US5849797, 1998, A,
  • 2
  • [ 168827-62-1 ]
  • [ 46460-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 19, p. 3664 - 3674
  • 3
  • [ 160291-51-0 ]
  • [ 46460-73-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 4, p. 1009 - 1018
  • 4
  • [ 18807-68-6 ]
  • [ 46460-73-5 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer physiologische Chemie, 1968, vol. 349, # 2, p. 251 - 262
[2] Patent: WO2005/123139, 2005, A1, . Location in patent: Page/Page column 8-9
  • 5
  • [ 13139-17-8 ]
  • [ 109-76-2 ]
  • [ 46460-73-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 19, p. 2991 - 3007
[2] Patent: US5389647, 1995, A,
  • 6
  • [ 28170-07-2 ]
  • [ 109-76-2 ]
  • [ 46460-73-5 ]
Reference: [1] Synthesis, 2002, # 15, p. 2195 - 2202
[2] Organic Syntheses, 2007, vol. 84, p. 209 - 214
  • 7
  • [ 177489-83-7 ]
  • [ 46460-73-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 11, p. 2758 - 2760
  • 8
  • [ 17415-87-1 ]
  • [ 46460-73-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1967, vol. 4, p. 202 - 208
  • 9
  • [ 3459-92-5 ]
  • [ 109-76-2 ]
  • [ 46460-73-5 ]
Reference: [1] Journal of medicinal chemistry, 1967, vol. 10, # 5, p. 904 - 908
  • 10
  • [ 501-53-1 ]
  • [ 109-76-2 ]
  • [ 46460-73-5 ]
  • [ 18807-68-6 ]
Reference: [1] Helvetica Chimica Acta, 1997, vol. 80, # 4, p. 1133 - 1143
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