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[ CAS No. 5545-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5545-17-5
Chemical Structure| 5545-17-5
Structure of 5545-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5545-17-5 ]

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Product Details of [ 5545-17-5 ]

CAS No. :5545-17-5 MDL No. :MFCD00152053
Formula : C10H16N2O6S2 Boiling Point : -
Linear Structure Formula :(CH3CONHCH(CH2S)COOH)2 InChI Key :YTPQSLLEROSACP-YUMQZZPRSA-N
M.W : 324.37 Pubchem ID :6995101
Synonyms :
DiNAC;(Ac-Cys-OH)2;N,N-Diacetylcystine;D-7193;D-7042;NSC 203780;N,N’-Diacetylcystine

Calculated chemistry of [ 5545-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 74.91
TPSA : 183.4 ?2

Pharmacokinetics

GI absorption : Low
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) : -8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : -0.45
Log Po/w (MLOGP) : -1.05
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -0.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.87
Solubility : 43.4 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (Ali) : -2.99
Solubility : 0.334 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.51
Solubility : 101.0 mg/ml ; 0.31 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.54

Safety of [ 5545-17-5 ]

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 [ 5545-17-5 ]

* 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 [ 5545-17-5 ]

[ 5545-17-5 ] Synthesis Path-Downstream   1~11

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YieldReaction ConditionsOperation in experiment
With cis-diaammineplatinum(IV) tetrachloride; In aq. acetate buffer; at 25℃;pH 4.51;Kinetics; General procedure: An Applied Photophysics SX-20 stopped-flow spectrometer( Applied Photophysics Ltd., Leatherhead, U.K.) was employed for kinetic measurements; the kinetic traces were simulated by the software provided by Applied Photophysics. Stock solutions ofNAC(20-30 mM) were prepared just before the kinetic measurements by dissolving a certain amount NAC in buffers; the stock solutions were flushed with nitrogen for 10 min and were only used for a couple of hours. Solutions of NAC and of the Pt(IV) complexes for kinetic measurements were prepared, respectively, by adding an appropriate amount of the Pt(IV) stock solution and NAC to a specific buffer. Those solutions were flushed for10 min with nitrogen before loading onto the stopped-flow machine. Reactions were started by mixing equal volumes of NACand platinum(IV) solutions directly in the stopped-flow machine. Pseudo first-order conditions were fulfilled by keeping NAC in at least ten fold excess.
With mefenamic Acid; In aq. phosphate buffer; ethanol; water;Electrolysis; General procedure: A mixture of a phosphate buffer (ca. 50 ml; c = 0.2 M,pH = 7.0) in water/ethanol (30:70 v/v) solution, containing mefenamic acid (1) (0.02 mmol) and glutathione (0.3 mmol) (3) orN-acetyl-L-cysteine (3?) was electrolyzed in a divided cell at 0.6 Vvs Ag/AgCl. The electrolysis was terminated when the currentdecreased by more than 95%. After having finished the electrolysis,the precipitated solid was collected by filtration and washed severaltimes with water. The products were characterized by infraredspectroscopy,7 mass spectroscopy, and melting point measurements.
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  • [ 56577-02-7 ]
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