[2-(butanoylsulfanyl)ethyl]trimethylazanium iodide

• ChemBase ID: 102106
• Molecular Formular: C9H20INOS
• Molecular Mass: 317.23067
• Monoisotopic Mass: 317.03103327
• SMILES: [I-].CCCC(=O)SCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)SCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: WEQAAFZDJROSBF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoylsulfanyl)ethyl]trimethylazanium iodide
• IUPAC Traditional name: butyrylthiocholine iodide
• Synonyms: S-Butyrylthiocholine iodide; (2-Mercaptoethyl)trimethylammonium iodide butyrate; Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, Iodide; Butyric acid, thio-, S-ester with (2-mercaptoethyl)trimethylammonium Iodide; S-Butyrylthiocholine Iodide; (2-Mercaptoethyl)trimethylammonium Iodide, butyrate (6CI,7CI); Ammonium, (2-mercaptoethyl)trimethyl-, Iodide, butyrate (8CI); S-Butyrylthiocholine iodide, 2-(Mercaptoethyl)trimethylamomonium iodide butyrate; BUTYRYLTHIOCHOLINE IODIDE; (2-巯乙基)三甲基碘化铵丁酸酯; 碘化-S-丁酰硫代胆碱; S-正丁酰基硫代碘化胆碱

Database IDs

• CAS Number: 1866-16-6
• EC Number: 217-475-7
• MDL Number: MFCD00011845
• Beilstein Number: 3729509
• PubChem SID: 24891692; 162088367
• PubChem CID: 74630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5810952
• LogD (pH = 7.4): -2.5810952
• Log P: -2.5810952
• Molar Refractivity: 67.0723 cm^3
• Polarizability: 21.945974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170°C; 171-174 °C; 171-174 °C(lit.); 172-176°C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Light Sensitive & Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ≥99.0% (AT); 98%
• Grade: puriss.
• Impurities: ≤0.2% water
• Quality Level: PREMIUM
• Linear Formula: (CH3)3N(I)CH2CH2SCOCH2CH2CH3

DETAILS

MP Biomedicals - 02100173

Crystalline
Purity: 98%
Preferred substrate for determination of plasma cholinesterase variants.

Sigma Aldrich - B3253

包装
5, 25 g in glass bottle

Sigma Aldrich - 20820

Other Notes
Preferred substrate for the determination of plasma cholinesterase variants1

Toronto Research Chemicals - B810500

Butyrylthiocholine Iodide is used as a chromogenic substrate for cholinesterases.

REFERENCES

• Whittaker, M., et al., Clin. Chem. , 29 : 1746, (1983).
• Whittaker, M. et al..: Clin. Chem., 29, 1746 (1983)
• Masson, P. et al.: Biochim. Biophys. Acta Prot. Struc. Mol. Enzymol., 1433, 281 (1983)