{2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide

• ChemBase ID: 133108
• Molecular Formular: C7H15Br2NO2
• Molecular Mass: 305.0075
• Monoisotopic Mass: 302.94695273
• SMILES: C[N+](C)(C)CCOC(=O)CBr.[Br-]
• Canonical SMILES: BrCC(=O)OCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C7H15BrNO2.BrH/c1-9(2,3)4-5-11-7(10)6-8;/h4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: AFIIOPIEVQSYHH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-bromoacetyl)oxy]ethyl}trimethylazanium bromide
• IUPAC Traditional name: bromoacetylcholine bromide
• Synonyms: 2-(2-Bromoacetyloxy)-N.,N,N-trimethylethanaminium bromide; Bromoacetylcholine bromide

Database IDs

• CAS Number: 22004-27-9
• MDL Number: MFCD00078570
• PubChem SID: 24278282; 162227385
• PubChem CID: 11957478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.4983046
• LogD (pH = 7.4): -3.4983046
• Log P: -3.4983046
• Molar Refractivity: 59.0822 cm^3
• Polarizability: 18.70388 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble

Safety Information

• RTECS: FZ9902000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - B121

Application
Used as an affinity alkylating agent for nicotinic receptors.