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[ CAS No. 348-10-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 348-10-7
Chemical Structure| 348-10-7
Chemical Structure| 348-10-7
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Product Details of [ 348-10-7 ]

CAS No. :348-10-7 MDL No. :MFCD02223229
Formula : C8H7FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CEAXCCNKYPOHDP-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :223073
Synonyms :

Calculated chemistry of [ 348-10-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.47
TPSA : 46.53 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.94 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -1.97
Solubility : 1.82 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 1.1 mg/ml ; 0.00646 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 348-10-7 ]

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 [ 348-10-7 ]

* 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 [ 348-10-7 ]
  • Downstream synthetic route of [ 348-10-7 ]

[ 348-10-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2248-56-8 ]
  • [ 348-10-7 ]
Reference: [1] Journal of Fluorine Chemistry, 2006, vol. 127, # 2, p. 291 - 295
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2008, vol. 183, # 8, p. 1884 - 1891
[3] Journal of Fluorine Chemistry, 2012, vol. 142, p. 24 - 28
[4] Phosphorus, Sulfur and Silicon and the Related Elements, 2013, vol. 188, # 6, p. 663 - 671
[5] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 1, p. 173 - 179
  • 2
  • [ 367-12-4 ]
  • [ 79-11-8 ]
  • [ 348-10-7 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 65, p. 1555
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 16, p. 4597 - 4601
[3] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 1, p. 183 - 187
  • 3
  • [ 367-12-4 ]
  • [ 348-10-7 ]
Reference: [1] Journal of Fluorine Chemistry, 2006, vol. 127, # 2, p. 291 - 295
[2] Journal of Fluorine Chemistry, 2012, vol. 142, p. 24 - 28
[3] Phosphorus, Sulfur and Silicon and the Related Elements, 2013, vol. 188, # 6, p. 663 - 671
[4] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 1, p. 173 - 179
[5] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 23, p. 5601 - 5603
  • 4
  • [ 32376-32-2 ]
  • [ 79-11-8 ]
  • [ 348-10-7 ]
Reference: [1] Organic Mass Spectrometry, 1993, vol. 28, # 10, p. 1167 - 1178
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