[2-(butanoyloxy)ethyl]trimethylazanium chloride

• ChemBase ID: 130649
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: CCCC(=O)OCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: CCCC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C9H20NO2.ClH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: VCOBYGVZILHVOO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoyloxy)ethyl]trimethylazanium chloride
• IUPAC Traditional name: butyrylcholine chloride
• Synonyms: Butyrylcholine chloride; 氯化丁酰胆碱

Database IDs

• CAS Number: 2963-78-2
• EC Number: 220-999-9
• MDL Number: MFCD00011844
• PubChem SID: 162224927; 24891669
• PubChem CID: 76297

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

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%