[2-(butanoyloxy)ethyl]trimethylazanium iodide

• ChemBase ID: 103088
• Molecular Formular: C9H20INO2
• Molecular Mass: 301.16507
• Monoisotopic Mass: 301.05387689
• SMILES: [I-].CCCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: GALNBQVDMJRFGJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoyloxy)ethyl]trimethylazanium iodide
• IUPAC Traditional name: butyrylcholine iodide
• Synonyms: Butyrylcholine iodide; (2-Hydroxyethyl)trimethylammonium iodide butyrate; BUTYRYLCHOLINE IODIDE

Database IDs

• CAS Number: 2494-56-6
• EC Number: 219-666-0
• MDL Number: MFCD00038730
• Beilstein Number: 3917649
• PubChem SID: 24852472; 162089812
• PubChem CID: 17232

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.0760393
• LogD (pH = 7.4): -3.0760393
• Log P: -3.0760393
• Molar Refractivity: 60.5734 cm^3
• Polarizability: 19.536444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C

Safety Information

• Storage Condition: 0°C, Desiccate, Store Under Nitrogen, Protect from light
• RTECS: BP0475000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (AT); 99%
• Linear Formula: CH3CH2CH2COOCH2CH2N(I)(CH3)3

DETAILS

MP Biomedicals - 02150543

Purity: 99%

Sigma Aldrich - 20780

Other Notes
Substrate for cholinesterase (EC 3.1.1.8)1; and acetylcholinesterase (EC 3.1.1.7)2,3