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Moguisteine
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Name

Moguisteine

 EINECS 1806241-263-5
CAS No. 119637-67-1 Density 1.225 g/cm3
PSA 90.37000 LogP 1.86660
Solubility N/A Melting Point 72-76 °C
Formula C16H21NO5S Boiling Point 506.8 °C at 760 mmHg
Molecular Weight 339.412 Flash Point 260.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 119637-67-1 (Moguisteine) Hazard Symbols N/A
Synonyms

BBR 2173;(+/-)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonylacetyl-1,3-thiazolidine;(R,S)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonyl-acetyl-1,3 thiazolidine;

Article Data 4

Moguisteine Synthetic route

6148-64-7

ethyl potassium malonate

103181-68-6, 119562-05-9, 119562-07-1

2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine

119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

Conditions
ConditionsYield
Stage #1: ethyl potassium malonate; 2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine With hydrogenchloride; benzotriazol-1-ol In acetone at 0 - 20℃; for 1h;
Stage #2: With dicyclohexyl-carbodiimide In acetone at 0 - 20℃; for 5h; Product distribution / selectivity;		92.27%
Stage #1: ethyl potassium malonate; 2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine With hydrogenchloride In ethyl acetate at 0 - 20℃; for 1h;
Stage #2: With dicyclohexyl-carbodiimide In ethyl acetate at 0 - 20℃; for 6h; Product distribution / selectivity;		90.05%
1071-46-1

hydrogen ethyl malonate

103181-68-6, 119562-05-9, 119562-07-1

2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine

119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

Conditions
ConditionsYield
With dicyclohexyl-carbodiimide In ethyl acetate at 0℃; for 6h; Product distribution / selectivity;91.14%
36239-09-5

ethyl chlorocarbonylacetate

103181-68-6, 119562-05-9, 119562-07-1

2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine

119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

Conditions
ConditionsYield
With potassium hydrogencarbonate In water; ethyl acetate at 0℃; for 1.5h;85%
119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

74-89-5

methylamine

N-methyl 2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propanamide

Conditions
ConditionsYield
In ethanol at 40℃; for 20h;92%
119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

ethyl 2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionate 1-oxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 2h;84%
119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

126128-00-5

2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionic acid

Conditions
ConditionsYield
With sodium hydroxide In ethanol for 2h;75%
metabolism in animals and humans after oral administration;
119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

ethyl 2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionate 1,1-dioxide

Conditions
ConditionsYield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 16h; Ambient temperature;70%
100-36-7

N,N-diethylethylenediamine

119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

N-(2-Diethylamino-ethyl)-3-[2-(2-methoxy-phenoxymethyl)-thiazolidin-3-yl]-3-oxo-propionamide

Conditions
ConditionsYield
In ethanol at 40℃; for 20h;67%
119637-67-1

2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine

A

(R,S)-2-(2-methoxy-phenoxymethyl)-3-carboxyacetyl-1,3-thiazolidine, sodium salt

(R,S)-2-(2-methoxy-phenoxymethyl)-3-carboxyacetyl-1,3-thiazolidine, sodium salt

B

126128-00-5

2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionic acid

Conditions
ConditionsYield
With sodium hydroxide In ethanol
With sodium hydroxide In ethanol

Moguisteine Specification

The IUPAC name of Moguisteine is ethyl 3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanoate. With the CAS registry number 119637-67-1, it is also named as (R,S)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonyl-acetyl-1,3 thiazolidine. The product's category is APIs. In addition, its molecular formula is C16H21NO5S and molecular weight is 339.41.

The other characteristics of Moguisteine can be summarized as: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.57; (6)ACD/BCF (pH 7.4): 26.57; (7)ACD/KOC (pH 5.5): 364.08; (8)ACD/KOC (pH 7.4): 364.08; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 90.37 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 88.06 cm3; (15)Molar Volume: 276.9 cm3; (16)Polarizability: 34.91×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.225 g/cm3; (19)Flash Point: 260.3 °C; (20)Melting point: 72-76 °C; (21)Enthalpy of Vaporization: 77.67 kJ/mol; (22)Boiling Point: 506.8 °C at 760 mmHg; (23)Vapour Pressure: 2.16E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N1C(SCC1)COc2ccccc2OC)CC(=O)OCC
(2)InChI: InChI=1/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
(3)InChIKey: WSYVIAQNTFPTBI-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
(5)Std. InChIKey: WSYVIAQNTFPTBI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1704mg/kg (1704mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1227, 1994.
mouse LD50 oral 2731mg/kg (2731mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1227, 1994.
rabbit LD50 oral > 2828mg/kg (2828mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1227, 1994.
rat LD50 intraperitoneal 2631mg/kg (2631mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1227, 1994.
rat LD50 oral > 4gm/kg (4000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 44, Pg. 1227, 1994.

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