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| CAS No.: | 1866-73-5 |
|---|---|
| Name: | PROPIONYLTHIOCHOLINE IODIDE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H18INOS |
| Molecular Weight: | 303.208 |
| Synonyms: | (2-Mercaptoethyl)trimethylammoniumiodide, propionate (6CI,7CI);Ammonium, (2-mercaptoethyl)trimethyl-, iodide,propionate (8CI);Ethanaminium, N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide(9CI);Propionic acid, thio-, S-ester with (2-mercaptoethyl)trimethylammoniumiodide (8CI);Propionylthiocholine iodide; |
| EINECS: | 217-482-5 |
| Density: | 1.4391 (estimate) |
| Melting Point: | 200-202 °C(lit.) |
| Solubility: | Soluble in water (15 mg/ml-clear solution) |
| Appearance: | white to very light yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-41 |
| Safety: | 26-36 |
| PSA: | 42.37000 |
| LogP: | -1.63360 |
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Specification
The Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1), with the CAS registry number 1866-73-5, is also known as (2-Mercaptoethyl)trimethylammonium iodide propionate. Its EINECS registry number is 217-482-5. This chemical's molecular formula is C8H18INOS and molecular weight is 303.2. Its IUPAC name is called trimethyl(2-propanoylsulfanylethyl)azanium iodide.
Physical properties of Ethanaminium,N,N,N-trimethyl-2-[(1-oxopropyl)thio]-, iodide (1:1): (1)ACD/LogP: -2.14; (2)ACD/LogD (pH 5.5): -2.14; (3)ACD/LogD (pH 7.4): -2.14; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.63; (7)ACD/KOC (pH 7.4): 1.63; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 42.37 Å2.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(=O)SCC[N+](C)(C)C.[I-]
(2)InChI: InChI=1S/C8H18NOS.HI/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
(3)InChIKey: BJQIXLJDWWVGAE-UHFFFAOYSA-M