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[ CAS No. 483340-19-8 ] {[proInfo.proName]}

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Chemical Structure| 483340-19-8
Chemical Structure| 483340-19-8
Structure of 483340-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 483340-19-8 ]

CAS No. :483340-19-8 MDL No. :MFCD28404610
Formula : C13H13F2N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JPGBTELGZZSFFQ-ISVAXAHUSA-N
M.W : 297.26 Pubchem ID :21061645
Synonyms :

Calculated chemistry of [ 483340-19-8 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.73
TPSA : 88.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.53 mg/ml ; 0.00514 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.47 mg/ml ; 0.00493 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.48 mg/ml ; 0.00161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.24

Safety of [ 483340-19-8 ]

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 [ 483340-19-8 ]

* 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.

  • Downstream synthetic route of [ 483340-19-8 ]

[ 483340-19-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 483340-19-8 ]
  • [ 241479-67-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: thionyl chloride / tetrahydrofuran / 35 - 40 °C 1.2: 2 h / 5 - 10 °C 2.1: trichlorophosphate / N,N-dimethyl-formamide / 25 - 35 °C 3.1: O,O-Diethyl hydrogen phosphorodithioate / isopropyl alcohol; water / 75 °C / Reflux 4.1: ethanol / 3 h / 60 - 65 °C
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