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[ CAS No. 446-51-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 446-51-5
Chemical Structure| 446-51-5
Chemical Structure| 446-51-5
Structure of 446-51-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 446-51-5 ]

CAS No. :446-51-5 MDL No. :MFCD00004601
Formula : C7H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :QEHXDOJPVIHUDO-UHFFFAOYSA-N
M.W : 126.13 Pubchem ID :67969
Synonyms :

Calculated chemistry of [ 446-51-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.53
TPSA : 20.23 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.68 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 5.83 mg/ml ; 0.0462 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.433 mg/ml ; 0.00344 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 446-51-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 446-51-5 ]

* 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 [ 446-51-5 ]
  • Downstream synthetic route of [ 446-51-5 ]

[ 446-51-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 446-52-6 ]
  • [ 446-51-5 ]
  • [ 89-99-6 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 2
  • [ 124-38-9 ]
  • [ 446-51-5 ]
  • [ 451-82-1 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 48, p. 6772 - 6776
  • 3
  • [ 446-51-5 ]
  • [ 446-48-0 ]
Reference: [1] Journal of the Chemical Society, 1965, vol. 65, p. 1829 - 1843
[2] Advanced Synthesis and Catalysis, 2016, vol. 358, # 11, p. 1731 - 1735
[3] European Journal of Organic Chemistry, 2017, vol. 2017, # 5, p. 996 - 1003
[4] Journal of Medicinal Chemistry, 2017, vol. 60, # 1, p. 415 - 427
  • 4
  • [ 446-51-5 ]
  • [ 10035-10-6 ]
  • [ 71-43-2 ]
  • [ 446-48-0 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 220
  • 5
  • [ 95-52-3 ]
  • [ 7726-95-6 ]
  • [ 446-48-0 ]
  • [ 446-51-5 ]
  • [ 446-52-6 ]
  • [ 445-29-4 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 220
  • 6
  • [ 345-35-7 ]
  • [ 5500-21-0 ]
  • [ 150322-73-9 ]
  • [ 95-52-3 ]
  • [ 446-51-5 ]
Reference: [1] Patent: WO2009/68923, 2009, A2, . Location in patent: Page/Page column 14
  • 7
  • [ 4023-34-1 ]
  • [ 345-35-7 ]
  • [ 150322-73-9 ]
  • [ 95-52-3 ]
  • [ 446-51-5 ]
  • [ 1759-53-1 ]
Reference: [1] Patent: WO2009/68923, 2009, A2, . Location in patent: Page/Page column 13-14
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