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[ CAS No. 20358-06-9 ] {[proInfo.proName]}

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Chemical Structure| 20358-06-9
Chemical Structure| 20358-06-9
Structure of 20358-06-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20358-06-9 ]

CAS No. :20358-06-9 MDL No. :MFCD04448824
Formula : C7H5FN2S Boiling Point : -
Linear Structure Formula :- InChI Key :CBVRCEFUXXJLSG-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :2049887
Synonyms :

Calculated chemistry of [ 20358-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.98
TPSA : 67.15 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.249 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.113 mg/ml ; 0.000674 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.22 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 20358-06-9 ]

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 [ 20358-06-9 ]

* 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.

  • Downstream synthetic route of [ 20358-06-9 ]

[ 20358-06-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 20358-06-9 ]
  • [ 63754-97-2 ]
  • 2
  • [ 656-32-6 ]
  • [ 20358-06-9 ]
YieldReaction ConditionsOperation in experiment
72% To a suspension of (2-fluorophenyl) thiourea (1.7g, 10.0 mmol) in chloroform [(25ML)] was added a solution of bromine (0.51 mL; 10.0 mmol) dropwise at room temperature. The resulting mixture was heated under reflux for 3 hrs. The solvent was evaporated, water was added and the mixture was neutralized with ammonium hydroxide. The resulting white precipitation was collected by filtration and dried to yield 1.2 g (72%) of the title compound which was used in the subsequent step without further purification.
  • 3
  • [ 20358-06-9 ]
  • [ 126612-94-0 ]
  • 2-Guanidino-thiazole-4-carboxylic acid (4-fluoro-benzothiazol-2-yl)-amide; hydrochloride [ No CAS ]
  • 5
  • [ 20358-06-9 ]
  • [ 110821-58-4 ]
  • 6
  • [ 20358-06-9 ]
  • [ 110821-59-5 ]
  • 7
  • [ 20358-06-9 ]
  • [ 110821-55-1 ]
  • 8
  • [ 20358-06-9 ]
  • [ 110821-54-0 ]
  • 9
  • [ 20358-06-9 ]
  • [ 110821-57-3 ]
  • 10
  • [ 20358-06-9 ]
  • [ 110821-56-2 ]
  • 11
  • [ 20358-06-9 ]
  • [ 110821-62-0 ]
  • 12
  • [ 20358-06-9 ]
  • [ 110821-60-8 ]
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