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[ CAS No. 55305-43-6 ] {[proInfo.proName]}

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Chemical Structure| 55305-43-6
Chemical Structure| 55305-43-6
Structure of 55305-43-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 55305-43-6 ]

CAS No. :55305-43-6 MDL No. :MFCD00159358
Formula : C14H12N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :CIIFNSIDKZSDBR-UHFFFAOYSA-N
M.W : 272.32 Pubchem ID :4465625
Synonyms :

Calculated chemistry of [ 55305-43-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 73.17
TPSA : 69.55 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0527 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0186 mg/ml ; 0.0000682 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00611 mg/ml ; 0.0000224 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.54

Safety of [ 55305-43-6 ]

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 [ 55305-43-6 ]

* 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 [ 55305-43-6 ]

[ 55305-43-6 ] Synthesis Path-Downstream   1~8

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YieldReaction ConditionsOperation in experiment
General procedure: In an Erlenmeyer flask, the aniline (10.0 mmol) was dissolved in an aqueous solution of H4BF4 (50%, 5.0 mL,40.0 mmol) and a saturated solution of sodium nitrite (760 mg, 11.0 mmol) was added dropwise at 0 C. The excess oxidant was removed by the addition of urea. Then, the precipitated diazonium salt was filtered off and dissolved in a small amount of acetone. Diethyl ether was added to the clear solution, causing the precipitation of the arenediazonium tetrafluoroborate, which was filtered off and washed with diethyl ether (3×10.0 mL). The arenediazonium tetrafluoroborate was dried in vacuo (10-3 mbar) for 10 minutes and was then directly used without further purification. (II) General synthesis of N-cyano-N-phenyl-p-methylbenzenesulfonamide(NCTS): (see reference 2) Dry 250 ml Schlenk flask was a solution of phenylurea (10.9 g, 8 mmol) in pyridine (54 mL). The flask was stirred in room temperature water bath. p-Toluenesulfonylchloride (52.8 g, 27.7 mmol) was added potion wise over 5 minutes. The reaction mixture was stirred for another additional 20 minutes and poured into to ice-cooled water (400 mL) with mechanical stirring. Precipitate formed during mechanical stirring was filtered and then washed with water. The crude product was treated with 50 ml of ethanol and precipitated from the same solvent. The precipitate was purified with column chromatography using heptane:EtOAc (15:1) as eluent to yield N-cyano-N-phenyl-p-methylbenzenesulfonamide as colorless solid (16.5 g, 76%). (III) General synthesis of aryl nitriles from the corresponding arenediazonium salts. To a solution of arenediazonium tetrafluoroborate (0.5 mmol) in EtOH (3.0 mL) was added NCTS (272 mg, 1.0 mmol), Pd(OAc)2 (16.8 mg, 0.075 mmol), Ag2CO3 (68.7mg, 0.25 mmol). The mixture was stirred at 58 for 15 h under air atmosphere. Then the reaction mixture was cooled to room temperature and filtered through a pad of celite (1.0 g) and rinsed with CH2Cl2 (10.0 mL). The resulting organic solution was concentrated under reduced pressure and further purified by flash chromatography (SiO2, petroleum ether/EtOAc gradient), yielding the corresponding aryl nitriles.
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