{2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride

• ChemBase ID: 163738
• Molecular Formular: C8H17BrClNO2
• Molecular Mass: 274.58308
• Monoisotopic Mass: 273.01311847
• SMILES: BrCCC(=O)OCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: BrCCC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C8H17BrNO2.ClH/c1-10(2,3)6-7-12-8(11)4-5-9;/h4-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: AKSHSOYSOPTAKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride
• IUPAC Traditional name: {2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride
• Synonyms: 2-(3-Bromo-1-oxopropoxy)-N,N,N-trimethyl-ethanaminium Chloride; 2-Carboxyethyl-bromo-choline Ester, Chloride Salt

Database IDs

• CAS Number: 1219417-69-2
• PubChem SID: 162257873
• PubChem CID: 71314539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.261292
• LogD (pH = 7.4): -3.261292
• Log P: -3.261292
• Molar Refractivity: 63.7816 cm^3
• Polarizability: 20.501505 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 65-72°C