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[ CAS No. 54221-96-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54221-96-4
Chemical Structure| 54221-96-4
Chemical Structure| 54221-96-4
Structure of 54221-96-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54221-96-4 ]

CAS No. :54221-96-4 MDL No. :MFCD05664030
Formula : C7H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YDNWTNODZDSPNZ-UHFFFAOYSA-N
M.W : 137.14 Pubchem ID :12325392
Synonyms :

Calculated chemistry of [ 54221-96-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 39.19 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 3.44 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 5.99 mg/ml ; 0.0437 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.16 mg/ml ; 0.00849 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 54221-96-4 ]

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 [ 54221-96-4 ]

* 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 [ 54221-96-4 ]
  • Downstream synthetic route of [ 54221-96-4 ]

[ 54221-96-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40473-07-2 ]
  • [ 68-12-2 ]
  • [ 54221-96-4 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 13, p. 2126 - 2135
[2] Synthesis, 2012, vol. 44, # 5, p. 735 - 746
[3] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 8, p. 3130 - 3141
[4] Tetrahedron, 2005, vol. 61, # 26, p. 6207 - 6217
[5] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770
[6] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 69 - 73
[7] Patent: US2008/103130, 2008, A1, . Location in patent: Page/Page column 50
[8] Patent: US2007/173508, 2007, A1, . Location in patent: Page/Page column 90
  • 2
  • [ 626-05-1 ]
  • [ 54221-96-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770
[2] Tetrahedron, 2005, vol. 61, # 26, p. 6207 - 6217
[3] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 69 - 73
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