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| CAS No.: | 689-09-8 |
|---|---|
| Name: | methyl 3-amino-3-thioxopropanoate |
| Molecular Structure: | |
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| Formula: | C4H7NO2S |
| Molecular Weight: | 133.171 |
| Synonyms: | Malonamicacid, 3-thio-, methyl ester (7CI,8CI);(Methoxycarbonyl)thioacetamide;Methyl3-thiomalonamate;Methyl thiocarbamoylacetate; |
| Density: | 1.247 g/cm3 |
| Boiling Point: | 221.8 °C at 760 mmHg |
| Flash Point: | 87.9 °C |
| PSA: | 88.95000 |
| LogP: | 0.55630 |
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Specification
The CAS register number of Methyl 3-amino-3-thioxopropanoate is 689-09-8. It also can be called as Propanoic acid, 3-amino-3-thioxo-, methyl ester and the IUPAC name about this chemical is methyl 3-amino-3-sulfanylidenepropanoate. The molecular formula about this chemical is C4H7NO2S and the molecular weight is 133.17.
Physical properties about Methyl 3-amino-3-thioxopropanoate are: (1)ACD/LogP: -0.16; (2)ACD/LogD (pH 5.5): -0.16; (3)ACD/LogD (pH 7.4): -0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.5; (7)ACD/KOC (pH 7.4): 19.5; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 61.63Å2; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 33.17 cm3; (14)Molar Volume: 106.7 cm3; (15)Polarizability: 13.15x10-24cm3; (16)Surface Tension: 55.7 dyne/cm; (17)Enthalpy of Vaporization: 45.83 kJ/mol; (18)Boiling Point: 221.8 °C at 760 mmHg; (19)Vapour Pressure: 0.105 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(=S)N
(2)InChI: InChI=1/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
(3)InChIKey: DVXKSWIBOSXJRV-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C4H7NO2S/c1-7-4(6)2-3(5)8/h2H2,1H3,(H2,5,8)
(5)Std. InChIKey: DVXKSWIBOSXJRV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 300mg/kg (300mg/kg) | United States Patent Document. Vol. #5192781, |