[ CAS No. 616-91-1 ] {[proInfo.proName]}

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COA NMR CNMR HPLC LC-MS

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Product Citations

New luminometric method for quantification of biological sulfur nucleophiles with the participation of 9-cyano-10-methylacridinium salt

Ievtukhov, Vladyslav ; Zadykowicz, Beata ; Blazheyevskiy, Mykola Ye. , et al. Luminescence,2022,37(2):208-219. DOI: 10.1002/bio.4162 PubMed ID: 34766428

Abstract: Biologically active compounds containing sulfhydryl groups (RSHs: N-acetyl-L-cysteine, D-penicillamine, glutathione and acetylthiocholine chloride) were used to develop a luminometric method for their quantification. The title substrate capable of chemiluminescence (CL) was isolated in a highly pure state as a chloride salt (99.9% using RP-HPLC) and identified using mass spectrometry (ESI Q-TOF) and 1H NMR spectroscopy. The cation included in the salt, 9-CMA+, underwent oxidation in an alk. environment containing RSHs by mol. oxygen, generating CL of various intensities, with no need for the use of hydrogen peroxide. The amount of produced light was linearly proportional to the content of investigated analytes in the system over the concentration range ～0.2-2μM, with the detection limits in the range 0.19-1.73μM. The mechanism of chemiluminogenic oxidation of 9-CMA+ in the presence of RSHs and mol. oxygen is proposed, using computational methods at the d.-functional theory level. The presence of RSHs in an alk. medium seems to be crucial to produce hydroperoxide anions (-OOH), which initiate the 'light path' of 9-CMA+ transformations, ending with the excretion of electronically excited mols. of 10 methyl-acridan-9-one.

Keywords: 9-cyano-10-methylacridinium cation ; chemiluminescence analysis ; DFT methods ; MS and NMR spectroscopy ; thiol nucleophiles

Purchased from AmBeed: 70-18-8 ; 616-91-1

Product Details of [ 616-91-1 ]

CAS No. :	616-91-1	MDL No. :	MFCD00004880
Formula :	C₅H₉NO₃S	Boiling Point :	-
Linear Structure Formula :	CH₃CONHCHCH₂SHCO₂H	InChI Key :	PWKSKIMOESPYIA-BYPYZUCNSA-N
M.W :	163.19	Pubchem ID :	12035
Synonyms :	NAC;N-Acetylcysteine;N-Acetyl-L-cysteine	Chemical Name :	(R)-2-Acetamido-3-mercaptopropanoic acid

Calculated chemistry of [ 616-91-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.85
TPSA :	105.2 ?2

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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-0.49
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	-0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	25.0 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.2 mg/ml ; 0.00735 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	104.0 mg/ml ; 0.637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 616-91-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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Application In Synthesis of [ 616-91-1 ]

* 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 [ 616-91-1 ]
Downstream synthetic route of [ 616-91-1 ]

[ 616-91-1 ] Synthesis Path-Upstream 1~2

1
[ 616-91-1 ]
[ 100-39-0 ]
[ 19542-77-9 ]

Reference： [1] Tetrahedron Letters, 1997, vol. 38, # 12, p. 2149 - 2152
[2] European Journal of Medicinal Chemistry, 1980, vol. 15, # 6, p. 495 - 497

2
[ 616-91-1 ]
[ 100-44-7 ]
[ 19542-77-9 ]

Reference： [1] Biological and Pharmaceutical Bulletin, 2001, vol. 24, # 11, p. 1324 - 1328

Yield	Reaction Conditions	Operation 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.

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 20℃;	N-Acetyl-cysteine (100.0 g, 613 mmol) was dissolved in DMF (600 mL) andtriphenylmethyl chloride (179.4 g, 643 mmol) was added and the reaction mixture was stirred at room temperature overnight. The mixture was diluted with water andextracted twice with ethyl acetate. The combined organic layers were washed withbrine, dried over sodium sulfate and filtered. The solvent was removed in vacuo to givecompound 2-1. lodoethane (144.3 g, 925 mmol) was added to a suspension of 2-1(250.0 g, 617 mmol) and K2003 (170.4 g, 1233 mmol) in DMF (1250 ml). The reaction mixture was stirred at room temperature overnight then diluted with ice-water andextracted twice with ethyl acetate. The combined organic layers were washed withwater, brine, dry over sodium sulfate and filtered. The solvent was removed from the filtrate in vacuo to give compound 2-2. TFA (480 mL) was added to a solution of 2-2 (240 g, 554 mmol) and triethylsilane (128.7 g, 1107 mmol) in dichloromethane (2.4 L) at 0 00 and the reaction mixture allowed to stir at room temperature overnight. Thesolvent was removed in vacuo and compound 2-3 isolated by column chromatography.

Yield	Reaction Conditions	Operation in experiment
	In N-methyl-acetamide; methanol; water;	EXAMPLE 14 S-(2-Phenylcarbamoyl-phenylselenyl)-N-acetyl-L-cysteine It is obtained similar to example 12 from: 1 g (3,65 mmol) 2-phenyl-1,2-benzoisoselenazole-3(2H)-one in 50 ml methanol and 6 ml dimethylformamide and 0,6 g (3,67 mmol) N-acetyl-L-cysteine in 20 ml water. Yield: 0,95 g (60% of the theory), Fp. 167-168 C.

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; for 48h;Inert atmosphere;	Example 2The compound above was made by dissolving 2 -phenyl- 1,2- benzisoselenazol-3(2H)-one (0.253 g, 0.923 mmol) in 15 ml dichloromethane under nitrogen. N-acetyl-cysteine was added, and the reaction stirred for two days. The reaction was filtered through a medium glass frit, rinsed with5719.1 dichloromethane, and dried to yield a white solid (0.395 g, 0.904 mmol) characterized by HPLC-MS: m/z = 439.4.

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 60 - 65℃;	Example 7. Preparation of DAB Amidine of Formula (II) using N-acetyl cysteine 10 g (0.020 mol) of ethyl 3-(2-((4-cyanophenylamino)methyl)- l-methyl-N- (pyridin-2-yl)-IH- benzo[d]- imidazole-5-carboxamido) propanoate of Formula (IV) with 3.5 g (0.021 mol) of N- acetyl-(S)cysteine were initially charged in 10 ml of ethanol. The reaction mixture was heated to 60-65C, and saturated with ammonia. After 4 hours, ethanol was distilled under vacuum to obtain titled compound as a solid. Yield: 7.0 g Efficiency: 67%

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Technical Information

? Acyl Group Substitution ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Hydride Reductions ? Lawesson's Reagent ? Preparation of Amines ? Reactions of Amines ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes

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Similar Product of
[ 616-91-1 ]

A1267654[ 2300155-89-7 ]

N-Acetyl-L-cysteine-13C3,15N

Reason: Stable Isotope

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