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[ CAS No. 73221-20-2 ] {[proInfo.proName]}

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Chemical Structure| 73221-20-2
Chemical Structure| 73221-20-2
Structure of 73221-20-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73221-20-2 ]

CAS No. :73221-20-2 MDL No. :MFCD11976231
Formula : C9H5F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LSCPGFRSWFYTPL-UHFFFAOYSA-N
M.W : 230.14 Pubchem ID :56763812
Synonyms :

Calculated chemistry of [ 73221-20-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.15
TPSA : 54.6 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.262 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.235 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.02 mg/ml ; 0.00444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 73221-20-2 ]

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

Application In Synthesis of [ 73221-20-2 ]

* 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 [ 73221-20-2 ]

[ 73221-20-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1116691-30-5 ]
  • [ 73221-20-2 ]
Reference: [1] Patent: WO2009/23253, 2009, A2, . Location in patent: Page/Page column 56
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