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CAS No.: | 119637-67-1 |
---|---|
Name: | Moguisteine |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C16H21NO5S |
Molecular Weight: | 339.412 |
Synonyms: | BBR 2173;(+/-)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonylacetyl-1,3-thiazolidine;(R,S)-2-(2-Methoxyphenoxy)-methyl-3-ethoxycarbonyl-acetyl-1,3 thiazolidine; |
EINECS: | 1806241-263-5 |
Density: | 1.225 g/cm3 |
Melting Point: | 72-76 °C |
Boiling Point: | 506.8 °C at 760 mmHg |
Flash Point: | 260.3 °C |
PSA: | 90.37000 |
LogP: | 1.86660 |
ethyl potassium malonate
2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
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% |
hydrogen ethyl malonate
2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In ethyl acetate at 0℃; for 6h; Product distribution / selectivity; | 91.14% |
ethyl chlorocarbonylacetate
2-(2-methoxy-phenoxymethyl)-1,3-thiazolidine
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
With potassium hydrogencarbonate In water; ethyl acetate at 0℃; for 1.5h; | 85% |
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
methylamine
Conditions | Yield |
---|---|
In ethanol at 40℃; for 20h; | 92% |
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 2h; | 84% |
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionic acid
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol for 2h; | 75% |
metabolism in animals and humans after oral administration; |
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
With 3-chloro-benzenecarboperoxoic acid In dichloromethane for 16h; Ambient temperature; | 70% |
N,N-diethylethylenediamine
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
Conditions | Yield |
---|---|
In ethanol at 40℃; for 20h; | 67% |
2-[2-methoxy-phenoxymethyl)-3-ethoxycarbonylacetyl-1,3-thiazolidine
B
2-<(2-methoxyphenoxy)methyl>-β-oxo-1,3-thiazolidine-3-propionic acid
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol | |
With sodium hydroxide In ethanol |
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. |