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[ CAS No. 329-59-9 ] {[proInfo.proName]}

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Chemical Structure| 329-59-9
Chemical Structure| 329-59-9
Structure of 329-59-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 329-59-9 ]

CAS No. :329-59-9 MDL No. :MFCD00196161
Formula : C8H6FNO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CNJJSTPBUHAEFH-UHFFFAOYSA-N
M.W : 199.14 Pubchem ID :5219721
Synonyms :

Calculated chemistry of [ 329-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.5
TPSA : 72.12 ?2

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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.23 mg/ml ; 0.00619 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.365 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.45 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 329-59-9 ]

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

Application In Synthesis of [ 329-59-9 ]

* 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 [ 329-59-9 ]
  • Downstream synthetic route of [ 329-59-9 ]

[ 329-59-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 329-59-9 ]
  • [ 188614-01-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 16, p. 7262 - 7272
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