[ CAS No. 4781-83-3 ] {[proInfo.proName]}

Name: 4781-83-3|2-Iminothiolane hydrochloride|95%
Brand: Ambeed
SKU: A445403
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Quality Control of [ 4781-83-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4781-83-3 ]

SDS Specification

Alternatived Products of [ 4781-83-3 ]

Product Details of [ 4781-83-3 ]

CAS No. :	4781-83-3	MDL No. :	MFCD00039013
Formula :	C₄H₈ClNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATGUDZODTABURZ-UHFFFAOYSA-N
M.W :	137.63	Pubchem ID :	13166855
Synonyms :	2-Iminothiolane hydrochloride	Chemical Name :	2-Iminothiolane hydrochloride

Calculated chemistry of [ 4781-83-3 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.37
TPSA :	49.15 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	2.7 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.767 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	12.1 mg/ml ; 0.0879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Safety of [ 4781-83-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P302+P352-P304+P341-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 4781-83-3 ]

* 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 [ 4781-83-3 ]

[ 4781-83-3 ] Synthesis Path-Downstream 1~55

1
[ 4781-83-3 ]
[ 70024-90-7 ]
thiolated human serum albumin [ No CAS ]

Reference： [1]Biological and Pharmaceutical Bulletin,1998,vol. 21,p. 56 - 61

2
[ 4781-83-3 ]
subtilisin Carlsberg [ No CAS ]
subtilisin Carlsberg, modified in N-terminal with 2-iminothiolane hydrochloride [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,2002,vol. 75,p. 2247 - 2251

3
[ 7284-37-9 ]
[ 1631-26-1 ]
[ 4781-83-3 ]
4-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-N-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-butyramidine; hydrochloride [ No CAS ]

Reference： [1]Carbohydrate Research,2003,vol. 338,p. 1477 - 1490

4
[ 6318-23-6 ]
[ 1631-26-1 ]
[ 4781-83-3 ]
4-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-N-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-butyramidine; hydrochloride [ No CAS ]

Reference： [1]Carbohydrate Research,2003,vol. 338,p. 1477 - 1490

5
[ 4781-83-3 ]
Me-(OCH₂CH₂)m-NH-[(L)-CO-CH(CH₂CH₂CH₂CH₂NH₂)-NH]n-H [ No CAS ]
Me-(OCH2CH2)m-NH-[(L)-CO-CH(CH2CH2CH2CH2CH2-NH2)-NH]n-H, ω-amino-groups partially acylated with 4-thioiminobutyric acid [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2004,vol. 126,p. 2355 - 2361

6
23-demycinosyl-23-deoxy-23-(3-aminoprop-1-yl)aminotilmicosin [ No CAS ]
[ 4781-83-3 ]
C₄₅H₈₁N₅O₈S*ClH [ No CAS ]

Reference： [1]Journal of Agricultural and Food Chemistry,2005,vol. 53,p. 9679 - 9688

7
(Sa)-(3S,6R,7R,22R,23S,26S,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-D-lyxo-hexopyranosyl)-D-glucopyranosyl]oxy}-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,24,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-[(2R)-4-methyl-2-(methylamino)valeramido]-2,5,24,38,39-pentaoxo-22H-8,11:18,21-dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9] oxadiazacyclohexadecino[4,5-m][10,2,16]-benzoxadiazacyclotetracosine-26-carboxylic acid monohydrochloride [ No CAS ]
[ 4781-83-3 ]
C₇₀H₈₂Cl₂N₁₀O₂₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; at 20℃; for 2h;	Vancomycin hydrochloride 17 (10 mmol) is) is dissolved in water (100 mL), stirred at room temperature, and treated sequentially with triethylamine (40 mmol) and <strong>[4781-83-3]2-<strong>[4781-83-3]iminothiolane hydrochloride</strong></strong> (10 mmol). After two hours the reaction mixture is fractionated by reverse-phase HPLC using a linear gradient of acetonitrile in water (both buffered with 0. 1% trifluoracetic acid) to afford the imine adducts modified on the N-methylamino terminus compound 26 and on the N'-amino group of the vancosamine residue compound 27.

Reference： [1]Patent: US2007/134729,2007,A1 .Location in patent: Page/Page column 87

8
chitosan, molecular mass 400 kDa [ No CAS ]
[ 4781-83-3 ]
chitosan-iminothiolane conjugate [ No CAS ]

Reference： [1]Pharmaceutical Research,2006,vol. 23,p. 573 - 579

9
chitosan, MM = 400 kDa [ No CAS ]
[ 4781-83-3 ]
chitosan-4-thiobutylamidine conjugate [ No CAS ]

Reference： [1]Pharmaceutical Research,2005,vol. 22,p. 2045 - 2050

10
[ 4781-83-3 ]
[ 9012-76-4 ]
chitosan-4-thiobutylamidine conjugate [ No CAS ]

Reference： [1]Pharmaceutical Research,2003,vol. 20,p. 1989 - 1994

11
5-(2-aminoethylsulfonyl)pentyl (α-L-idopyranosyluronate)-(1->4)-(2-amino-2-deoxy-α-D-glucopyranoside)-(1->4)-(β-D-glucopyranosyluronate)-(1->4)-N-acetyl-2-amino-2-deoxy-α-D-glucopyranoside [ No CAS ]
[ 4781-83-3 ]
C₃₇H₆₄N₄O₂₄S₂ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,2006,vol. 89,p. 2591 - 2610

12
[ 2127-03-9 ]
[ 4781-83-3 ]
[ 123628-75-1 ]
[ 300711-57-3 ]

Reference： [1]Pharmazie,2007,vol. 62,p. 522 - 527

13
chitosan, medium molecular mass: 400 kDa [ No CAS ]
[ 4781-83-3 ]
chitosan-4-thiobutylamidine conjugate, content of thiol groups: 304.9 μmol/g, fraction of oxidized thiol groups: 6.5% [ No CAS ]

Reference： [1]Journal of Pharmaceutical Sciences,2006,vol. 95,p. 2463 - 2472

14
[ 4781-83-3 ]
poly-L-lysine [ No CAS ]
PLL(SH)n [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 20℃; for 0.75h;Aqueous borate buffer;	Derivatized poly-1-lysine was generated using the thiolating agent, 2-iminothiolane to thiolate the free amino group present on the lysine residues of a poly-1-lysine (PLL) polymer backbone. To generate this reagent 94 mg of poly-1-lysine (MW=14600) was diluted in 10 ml of a 50 mM sodium borate buffer. Subsequently 2-iminothiolane was diluted 10 mg/ml in borate buffer and added to 5 ml of the PLL at the following ratios:;The thiolation reaction was carried out at room temperature for 45 minutes. The thiolated poly-lysine agent (PLL(SH)n was dialyzed against borate buffer for 4 hours with two buffer changes every two hours.

Reference： [1]Patent: US2005/175584,2005,A1 .Location in patent: Page/Page column 15

15
[ 4781-83-3 ]
[ 123-30-8 ]
[ 62850-53-7 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium hydroxide; In ethanol;	EXAMPLE 12 Preparation of 2(4-Hydroxyphenyl)imino-1,3-dithiolane A mixture of p-aminophenol (81.8 g, 0.75 mol), <strong>[4781-83-3]iminothiolane hydrochloride</strong> (116.7 g, 0.75 mol) and ethanol (1500 ml) is stirred and heated at reflux overnight. Charcoal and hyflo are then added to the reaction mixture and it is filtered hot. The filtrate is cooled overnight, the crystallized product filtered off yielding 34.5 g, as a tan solid. Additional product is obtained by washing the filter cake from the above hot filtration with 10% potassium hydroxide solution (600 ml). The solution is neutralized with concentrated hydrochloric acid and the precipitated product filtered. The combined yield is 95.8 g (60% of theory) of a tan solid, melting point 204 C to 208 C.

Reference： [1]Patent: US4004019,1977,A

16
[ 4781-83-3 ]
[ 78619-84-8 ]
[ 1470026-61-9 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; at 20℃; for 2h;	4,4'-Dipiperidine hydrochloride (10 mmol) is dissolved in water (100 mL), stirred at room temperature, and treated sequentially with triethylamine (40 mmol) and <strong>[4781-83-3]2-<strong>[4781-83-3]iminothiolane hydrochloride</strong></strong> (20 mmol). After two hours the reaction mixture is frozen and lyopholized and the diamidine dithiol 8 is recovered as the dihydrochloride after crystallization from HCl/diethyl ether.

Reference： [1]Patent: US2007/134729,2007,A1 .Location in patent: Page/Page column 85-86

17
(Sa)-(3S,6R,7R,22R,23S,26S,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-D-lyxo-hexopyranosyl)-D-glucopyranosyl]oxy}-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,24,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-[(2R)-4-methyl-2-(methylamino)valeramido]-2,5,24,38,39-pentaoxo-22H-8,11:18,21-dietheno-23,36-(iminomethano)-13,16:31,35-dimetheno-1H,16H-[1,6,9] oxadiazacyclohexadecino[4,5-m][10,2,16]-benzoxadiazacyclotetracosine-26-carboxylic acid monohydrochloride [ No CAS ]
[ 4781-83-3 ]
C₇₀H₈₂Cl₂N₁₀O₂₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; at 20℃; for 2h;	Vancomycin hydrochloride 17 (10 mmol) is) is dissolved in water (100 mL), stirred at room temperature, and treated sequentially with triethylamine (40 mmol) and <strong>[4781-83-3]2-<strong>[4781-83-3]iminothiolane hydrochloride</strong></strong> (10 mmol). After two hours the reaction mixture is fractionated by reverse-phase HPLC using a linear gradient of acetonitrile in water (both buffered with 0. 1% trifluoracetic acid) to afford the imine adducts modified on the N-methylamino terminus compound 26 and on the N'-amino group of the vancosamine residue compound 27.

Reference： [1]Patent: US2007/134729,2007,A1 .Location in patent: Page/Page column 87

18
C₆₈H₈₁Cl₂N₁₁O₂₃ [ No CAS ]
[ 4781-83-3 ]
C₇₂H₈₈Cl₂N₁₂O₂₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; at 20℃; for 2h;	Compound 31 (5.0 mmol) is) is dissolved in water (50 mL), stirred at room temperature, and treated sequentially with triethylamine (20 mmol) and <strong>[4781-83-3]2-<strong>[4781-83-3]iminothiolane hydrochloride</strong></strong> (5.0 mmol). After two hours the reaction mixture is fractionated by reverse-phase HPLC using a linear gradient of acetonitrile in water (both buffered with 0. 1% trifluoracetic acid) to afford compound 32 after lyopholization of the appropriate fractions.

Reference： [1]Patent: US2007/134729,2007,A1 .Location in patent: Page/Page column 87

19
[ 4781-83-3 ]
recombinant human serum albumin [ No CAS ]
nitroso-modified recombinant human serum albumin with 2-iminothiolane as spacer, NO/HSA = 6.64 mol/mol [ No CAS ]

Reference： [1]Journal of Pharmacology and Experimental Therapeutics,2008,vol. 325,p. 69 - 76

20
[ 128-53-0 ]
C₁₀H₂₅N₄Pol [ No CAS ]
[ 4781-83-3 ]
[ 1109218-28-1 ]