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[ CAS No. 110117-84-5 ] {[proInfo.proName]}

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Chemical Structure| 110117-84-5
Chemical Structure| 110117-84-5
Structure of 110117-84-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110117-84-5 ]

CAS No. :110117-84-5 MDL No. :MFCD00066449
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VWHRYODZTDMVSS-MRVPVSSYSA-N
M.W : 183.18 Pubchem ID :716317
Synonyms :

Calculated chemistry of [ 110117-84-5 ]

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) : -8.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : -1.89
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.07
Solubility : 216.0 mg/ml ; 1.18 mol/l
Class : Highly soluble
Log S (Ali) : 1.08
Solubility : 2200.0 mg/ml ; 12.0 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 : 1.86

Safety of [ 110117-84-5 ]

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 [ 110117-84-5 ]

* 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 [ 110117-84-5 ]
  • Downstream synthetic route of [ 110117-84-5 ]

[ 110117-84-5 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 56-40-6 ]
  • [ 456-41-7 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2001, vol. 40, # 10, p. 1948 - 1951
  • 2
  • [ 20595-30-6 ]
  • [ 110117-84-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 15, p. 4608 - 4611[2] Angew. Chem., 2015, vol. 127, # 15, p. 4691 - 4694,4
  • 3
  • [ 456-88-2 ]
  • [ 110117-84-5 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 43, p. 10254 - 10261
[2] Russian Journal of Bioorganic Chemistry, 1993, vol. 19, # 4, p. 236 - 240[3] Bioorganicheskaya Khimiya, 1993, vol. 19, # 4, p. 478 - 483
[4] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
[5] ChemCatChem, 2018, vol. 10, # 2, p. 470 - 474
  • 4
  • [ 64493-16-9 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 43, p. 10254 - 10261
[2] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
  • 5
  • [ 456-88-2 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 18, p. 6953 - 6959
  • 6
  • [ 330-45-0 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1806
  • 7
  • [ 380-70-1 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1806
  • 8
  • [ 17607-28-2 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 1806
  • 9
  • [ 456-88-2 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
[2] Bulletin of the Korean Chemical Society, 2014, vol. 35, # 7, p. 2186 - 2188
[3] Bulletin of the Korean Chemical Society, 2014, vol. 35, # 7, p. 2186 - 2188
  • 10
  • [ 64493-16-9 ]
  • [ 110117-84-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
  • 11
  • [ 456-88-2 ]
  • [ 723284-79-5 ]
  • [ 20595-30-6 ]
  • [ 110117-84-5 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 61, p. 56412 - 56420
  • 12
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 18, p. 4652 - 4656[2] Angew. Chem., 2014, vol. 126, # 18, p. 4740 - 4744,5
  • 13
  • [ 20595-30-6 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 14
  • [ 20595-30-6 ]
  • [ 723284-79-5 ]
  • [ 19883-77-3 ]
  • [ 110117-84-5 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 15
  • [ 151962-25-3 ]
  • [ 110117-84-5 ]
Reference: [1] Russian Journal of Bioorganic Chemistry, 1993, vol. 19, # 4, p. 236 - 240[2] Bioorganicheskaya Khimiya, 1993, vol. 19, # 4, p. 478 - 483
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