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[ CAS No. 7423-96-3 ] {[proInfo.proName]}

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Chemical Structure| 7423-96-3
Chemical Structure| 7423-96-3
Structure of 7423-96-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7423-96-3 ]

CAS No. :7423-96-3 MDL No. :MFCD00002607
Formula : C9H10FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VIIAUOZUUGXERI-ZETCQYMHSA-N
M.W : 199.18 Pubchem ID :643330
Synonyms :

Calculated chemistry of [ 7423-96-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.48
TPSA : 83.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : -2.28
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : -1.27
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : -0.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.24
Solubility : 348.0 mg/ml ; 1.75 mol/l
Class : Highly soluble
Log S (Ali) : 1.06
Solubility : 2290.0 mg/ml ; 11.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.57
Solubility : 5.3 mg/ml ; 0.0266 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 7423-96-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7423-96-3 ]

* 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 [ 7423-96-3 ]
  • Downstream synthetic route of [ 7423-96-3 ]

[ 7423-96-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 462-06-6 ]
  • [ 127-17-3 ]
  • [ 55660-73-6 ]
  • [ 7423-96-3 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 12, p. 7503 - 7506
  • 2
  • [ 56-45-1 ]
  • [ 367-12-4 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 8, p. 1175 - 1179
  • 3
  • [ 367-12-4 ]
  • [ 127-17-3 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of the American Chemical Society, 1998, vol. 120, # 28, p. 6851 - 6858
[2] Biochemistry, 2010, vol. 49, # 8, p. 1557 - 1559
[3] Journal of the American Chemical Society, 2011, vol. 133, # 40, p. 15942 - 15945
[4] Journal of the American Chemical Society, 2014, vol. 136, # 21, p. 7643 - 7654
  • 4
  • [ 367-12-4 ]
  • [ 113-24-6 ]
  • [ 7423-96-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2010, vol. 352, # 4, p. 731 - 736
  • 5
  • [ 462-06-6 ]
  • [ 127-17-3 ]
  • [ 55660-73-6 ]
  • [ 7423-96-3 ]
Reference: [1] ACS Catalysis, 2015, vol. 5, # 12, p. 7503 - 7506
  • 6
  • [ 35068-04-3 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
  • 7
  • [ 35068-04-3 ]
  • [ 7423-96-3 ]
  • [ 78709-81-6 ]
Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
  • 8
  • [ 60-18-4 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
[2] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
[3] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
  • 9
  • [ 3417-91-2 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
[2] Journal of Fluorine Chemistry, 1987, vol. 37, p. 267 - 278
  • 10
  • [ 372-20-3 ]
  • [ 127-17-3 ]
  • [ 7423-96-3 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 3, p. 926 - 935
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