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[ CAS No. 443-87-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 443-87-8
Chemical Structure| 443-87-8
Chemical Structure| 443-87-8
Structure of 443-87-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 443-87-8 ]

CAS No. :443-87-8 MDL No. :MFCD03788546
Formula : C7H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :OMGVVVBQKWNRQA-UHFFFAOYSA-N
M.W : 126.13 Pubchem ID :302628
Synonyms :

Calculated chemistry of [ 443-87-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.39
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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.509 mg/ml ; 0.00403 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.04 mg/ml ; 0.00827 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.451 mg/ml ; 0.00357 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 443-87-8 ]

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

Application In Synthesis of [ 443-87-8 ]

* 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 [ 443-87-8 ]
  • Downstream synthetic route of [ 443-87-8 ]

[ 443-87-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 443-86-7 ]
  • [ 443-84-5 ]
  • [ 443-87-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
  • 2
  • [ 769-10-8 ]
  • [ 443-87-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
  • 3
  • [ 443-86-7 ]
  • [ 443-84-5 ]
  • [ 443-87-8 ]
Reference: [1] Chemische Berichte, 1936, vol. 69, p. 2253,2255
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