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[ CAS No. 451-69-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 451-69-4
Chemical Structure| 451-69-4
Structure of 451-69-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 451-69-4 ]

CAS No. :451-69-4 MDL No. :MFCD00004370
Formula : C9H7FO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IOUDZAFBPDDAMK-AATRIKPKSA-N
M.W : 166.15 Pubchem ID :735833
Synonyms :

Calculated chemistry of [ 451-69-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.07
TPSA : 37.3 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.548 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.421 mg/ml ; 0.00253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.23 mg/ml ; 0.00738 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 451-69-4 ]

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

Application In Synthesis of [ 451-69-4 ]

* 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 [ 451-69-4 ]
  • Downstream synthetic route of [ 451-69-4 ]

[ 451-69-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 451-69-4 ]
  • [ 699-99-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
  • 2
  • [ 141-82-2 ]
  • [ 446-52-6 ]
  • [ 451-69-4 ]
Reference: [1] Bioscience, Biotechnology and Biochemistry, 2001, vol. 65, # 1, p. 161 - 163
[2] Molecules, 2009, vol. 14, # 10, p. 4166 - 4179
[3] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 15, p. 4513 - 4519
[4] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 19, p. 6389 - 6403
  • 3
  • [ 108-24-7 ]
  • [ 446-52-6 ]
  • [ 451-69-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
  • 4
  • [ 1664-63-7 ]
  • [ 451-69-4 ]
Reference: [1] Chemische Berichte, 1885, vol. 18, p. 961
  • 5
  • [ 451-69-4 ]
  • [ 1643-26-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
[2] Patent: US2008/255230, 2008, A1, . Location in patent: Page/Page column 14
  • 6
  • [ 451-69-4 ]
  • [ 19883-78-4 ]
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] Catalysis Science and Technology, 2016, vol. 6, # 12, p. 4086 - 4089
  • 7
  • [ 451-69-4 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 8
  • [ 451-69-4 ]
  • [ 151911-32-9 ]
  • [ 19883-78-4 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 9
  • [ 451-69-4 ]
  • [ 151911-32-9 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 10
  • [ 451-69-4 ]
  • [ 97731-02-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 15, p. 4608 - 4611[2] Angew. Chem., 2015, vol. 127, # 15, p. 4691 - 4694,4
  • 11
  • [ 451-69-4 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 12
  • [ 451-69-4 ]
  • [ 151911-32-9 ]
  • [ 19883-78-4 ]
  • [ 97731-02-7 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
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