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[ CAS No. 351-28-0 ] {[proInfo.proName]}

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Chemical Structure| 351-28-0
Chemical Structure| 351-28-0
Structure of 351-28-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 351-28-0 ]

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Product Details of [ 351-28-0 ]

CAS No. :351-28-0 MDL No. :MFCD00017917
Formula : C8H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :AQLLDCFUQXGLHM-UHFFFAOYSA-N
M.W : 153.15 Pubchem ID :9594
Synonyms :

Calculated chemistry of [ 351-28-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.71
TPSA : 29.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.21 mg/ml ; 0.00793 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.04 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.137 mg/ml ; 0.000897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 351-28-0 ]

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 [ 351-28-0 ]

* 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 [ 351-28-0 ]
  • Downstream synthetic route of [ 351-28-0 ]

[ 351-28-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 351-28-0 ]
  • [ 1173707-01-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5433 - 5440
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