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[ CAS No. 55758-32-2 ] {[proInfo.proName]}

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Chemical Structure| 55758-32-2
Chemical Structure| 55758-32-2
Structure of 55758-32-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55758-32-2 ]

CAS No. :55758-32-2 MDL No. :MFCD01075040
Formula : C5H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :HTRLNWYWOKWCLV-UHFFFAOYSA-N
M.W : 113.09 Pubchem ID :2763108
Synonyms :

Calculated chemistry of [ 55758-32-2 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.22
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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.35 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -1.21
Solubility : 6.94 mg/ml ; 0.0614 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 2.42 mg/ml ; 0.0214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 55758-32-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55758-32-2 ]

* 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 [ 55758-32-2 ]
  • Downstream synthetic route of [ 55758-32-2 ]

[ 55758-32-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 351019-18-6 ]
  • [ 55758-32-2 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
[2] Patent: WO2012/19056, 2012, A1, . Location in patent: Page/Page column 57
[3] Patent: WO2012/71279, 2012, A1, . Location in patent: Page/Page column 64-65
[4] Patent: WO2012/112462, 2012, A1, . Location in patent: Page/Page column 57-58
[5] Patent: WO2012/109165, 2012, A1, . Location in patent: Page/Page column 69
  • 2
  • [ 766-11-0 ]
  • [ 55758-32-2 ]
Reference: [1] Patent: WO2006/44707, 2006, A1, . Location in patent: Page/Page column 68-69
  • 3
  • [ 209328-51-8 ]
  • [ 55758-32-2 ]
YieldReaction ConditionsOperation in experiment
79% With hydrogenchloride In sodium hydroxide 8e.
2-Fluoro-5-hydroxypyridine
5-acetoxy-2-fluoropyridine (2.26 g, 14.6 mmol, from step 8d above) was dissolved in 20percent aqueous NaOH (15 mL).
After stirring at ambient temperature for 1 hour the solution was neutralized by addition of concentrated HCl.
The aqueous mixture was extracted with ethyl acetate.
The combined organic extracts were dried (MgSO4), and the solvent was evaporated.
Purification by chromatography (silica gel; CHCl3 /MeOH, 98:2) afforded 1.31 g (79percent) of the title compound: MS m/z: 114 (M+H)+, 131 (M+NH4)+; 1 H NMR (CDCl3, 300 MHz) δ 6.84 (dd, J=1.85, 5.14 Hz, 1 H), 7.43 (m, 1 H), 7.81 (t, J=2.84 Hz, 1 H).
Reference: [1] Patent: US6001849, 1999, A,
[2] Patent: US6133253, 2000, A,
  • 4
  • [ 213765-91-4 ]
  • [ 55758-32-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 19, p. 3690 - 3698
  • 5
  • [ 444120-95-0 ]
  • [ 55758-32-2 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 6, p. 1417 - 1421
  • 6
  • [ 129034-38-4 ]
  • [ 55758-32-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 19, p. 3690 - 3698
  • 7
  • [ 213765-78-7 ]
  • [ 55758-32-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 19, p. 3690 - 3698
  • 8
  • [ 55758-32-2 ]
  • [ 1034467-27-0 ]
Reference: [1] Patent: WO2008/144222, 2008, A2,
  • 9
  • [ 55758-32-2 ]
  • [ 74-88-4 ]
  • [ 136888-79-4 ]
Reference: [1] Patent: WO2012/19056, 2012, A1, . Location in patent: Page/Page column 57-58
[2] Patent: WO2012/71279, 2012, A1, . Location in patent: Page/Page column 65
[3] Patent: WO2012/112462, 2012, A1, . Location in patent: Page/Page column 58
[4] Patent: WO2012/109165, 2012, A1, . Location in patent: Page/Page column 69-70
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