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[ CAS No. 321-60-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 321-60-8
Chemical Structure| 321-60-8
Chemical Structure| 321-60-8
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Product Details of [ 321-60-8 ]

CAS No. :321-60-8 MDL No. :MFCD00000317
Formula : C12H9F Boiling Point : -
Linear Structure Formula :- InChI Key :KLECYOQFQXJYBC-UHFFFAOYSA-N
M.W : 172.20 Pubchem ID :67579
Synonyms :

Calculated chemistry of [ 321-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.84
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 4.28
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.64

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.027 mg/ml ; 0.000157 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.0848 mg/ml ; 0.000492 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.00112 mg/ml ; 0.00000649 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.25

Safety of [ 321-60-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 321-60-8 ]

* 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 [ 321-60-8 ]
  • Downstream synthetic route of [ 321-60-8 ]

[ 321-60-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 486-25-9 ]
  • [ 321-60-8 ]
  • [ 159-66-0 ]
Reference: [1] Patent: CN108863694, 2018, A,
  • 2
  • [ 321-60-8 ]
  • [ 4501-39-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1159
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