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[ CAS No. 7292-73-1 ] {[proInfo.proName]}

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Chemical Structure| 7292-73-1
Chemical Structure| 7292-73-1
Structure of 7292-73-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7292-73-1 ]

CAS No. :7292-73-1 MDL No. :MFCD00066444
Formula : C8H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JKFYKCYQEWQPTM-UHFFFAOYSA-N
M.W : 169.15 Pubchem ID :98313
Synonyms :

Calculated chemistry of [ 7292-73-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.65
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) : -8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : -1.6
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : -1.0
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.12
Solubility : 129.0 mg/ml ; 0.761 mol/l
Class : Very soluble
Log S (Ali) : 0.78
Solubility : 1020.0 mg/ml ; 6.02 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.13 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 7292-73-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7292-73-1 ]

* 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 [ 7292-73-1 ]
  • Downstream synthetic route of [ 7292-73-1 ]

[ 7292-73-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7292-73-1 ]
  • [ 19883-57-9 ]
  • [ 93939-74-3 ]
Reference: [1] Tetrahedron Asymmetry, 2000, vol. 11, # 6, p. 1343 - 1351
[2] Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3327 - 3332
  • 2
  • [ 7292-73-1 ]
  • [ 93939-74-3 ]
Reference: [1] Tetrahedron Asymmetry, 1997, vol. 8, # 10, p. 1641 - 1648
[2] Russian Journal of Bioorganic Chemistry, 1993, vol. 19, # 4, p. 228 - 232[3] Bioorganicheskaya Khimiya, 1993, vol. 19, # 4, p. 467 - 473
  • 3
  • [ 7292-73-1 ]
  • [ 140373-17-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 24, p. 4981 - 5001
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 17, p. 6803 - 6818
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