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[ CAS No. 5264-15-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5264-15-3
Chemical Structure| 5264-15-3
Chemical Structure| 5264-15-3
Structure of 5264-15-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5264-15-3 ]

CAS No. :5264-15-3 MDL No. :MFCD03265696
Formula : C9H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :HFGNRLFZUNCBPF-UHFFFAOYSA-N
M.W : 151.21 Pubchem ID :2784655
Synonyms :

Calculated chemistry of [ 5264-15-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.79
TPSA : 33.12 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 4.96 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 9.98 mg/ml ; 0.066 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.134 mg/ml ; 0.000889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 5264-15-3 ]

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 [ 5264-15-3 ]

* 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 [ 5264-15-3 ]
  • Downstream synthetic route of [ 5264-15-3 ]

[ 5264-15-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 5264-15-3 ]
  • [ 57614-92-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 2028 - 2031
  • 2
  • [ 192643-83-7 ]
  • [ 5264-15-3 ]
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 12, p. 930 - 940
[2] European Journal of Organic Chemistry, 2011, # 2, p. 271 - 279
[3] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
[4] Patent: US6156767, 2000, A,
[5] Patent: US6200957, 2001, B1,
  • 3
  • [ 108-89-4 ]
  • [ 5264-15-3 ]
Reference: [1] Patent: US5312923, 1994, A,
  • 4
  • [ 84200-10-2 ]
  • [ 5264-15-3 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
  • 5
  • [ 1120-87-2 ]
  • [ 5264-15-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1077 - 1080
  • 6
  • [ 120690-80-4 ]
  • [ 5264-15-3 ]
Reference: [1] Patent: US6555557, 2003, B1,
  • 7
  • [ 84200-09-9 ]
  • [ 5264-15-3 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
  • 8
  • [ 5264-02-8 ]
  • [ 5264-15-3 ]
Reference: [1] Helvetica Chimica Acta, 1982, vol. 65, # 6, p. 1868 - 1884
  • 9
  • [ 4343-98-0 ]
  • [ 5264-15-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 6, p. 2028 - 2031
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