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[ CAS No. 117391-49-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117391-49-8
Chemical Structure| 117391-49-8
Chemical Structure| 117391-49-8
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Product Details of [ 117391-49-8 ]

CAS No. :117391-49-8 MDL No. :MFCD00193241
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RSCLTSJQAQBNCE-UHFFFAOYSA-N
M.W : 183.18 Pubchem ID :2764179
Synonyms :

Calculated chemistry of [ 117391-49-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.46
TPSA : 63.32 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) : -8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : -1.87
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.71

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.06
Solubility : 210.0 mg/ml ; 1.15 mol/l
Class : Highly soluble
Log S (Ali) : 1.06
Solubility : 2100.0 mg/ml ; 11.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.31 mg/ml ; 0.00716 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 117391-49-8 ]

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 [ 117391-49-8 ]

* 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 [ 117391-49-8 ]
  • Downstream synthetic route of [ 117391-49-8 ]

[ 117391-49-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 117391-49-8 ]
  • [ 18944-77-9 ]
  • [ 19883-78-4 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 61, p. 56412 - 56420
[2] Advanced Synthesis and Catalysis, 2017, vol. 359, # 9, p. 1570 - 1576
  • 2
  • [ 141-82-2 ]
  • [ 446-52-6 ]
  • [ 117391-49-8 ]
YieldReaction ConditionsOperation in experiment
76% With ammonium formate In ethanol for 7 h; Reflux General procedure: To a solution of malonic acid (1.04g, 10mmol), ammonium formate (1.26g, 20mmol) in ethanol (50ml) was added aromatic aldehyde (10mmol). The resulting mixture was then refluxed for 7h. The reaction mixture was allowed to cool to room temperature and filtrated to yield the crude product. The crude product was further purified by recrystallization (95percent ethanol) to provide the product as a white solid.
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 402 - 418
[2] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 395 - 406
[3] Advanced Synthesis and Catalysis, 2017, vol. 359, # 9, p. 1570 - 1576
[4] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 11, p. 1207 - 1212
[5] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157
[6] Bulletin de la Societe Chimique de France, 1987, # 6, p. 1079 - 1083
[7] Tetrahedron Letters, 2005, vol. 46, # 3, p. 427 - 430
[8] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 16, p. 3685 - 3690
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