[2-(butanoyloxy)ethyl]trimethylazanium bromide

• ChemBase ID: 105420
• Molecular Formular: C9H20BrNO2
• Molecular Mass: 254.1646
• Monoisotopic Mass: 253.06774089
• SMILES: [Br-].CCCC(=O)OCC[N+](C)(C)C
• Canonical SMILES: CCCC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C9H20NO2.BrH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
• InChIKey: RPYPSMVHOUZJIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(butanoyloxy)ethyl]trimethylazanium bromide
• IUPAC Traditional name: butyrylcholine bromide
• Synonyms: BUTYRYLCHOLINE BROMIDE

Database IDs

• CAS Number: 18956-84-8
• EC Number: 242-698-1
• PubChem SID: 162092526
• PubChem CID: 3015030

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: 95-97°C

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02190164

Purity: ~98%