1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide

• ChemBase ID: 41604
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: [n+]1(CC(=O)OCC)ccccc1.[Br-]
• Canonical SMILES: CCOC(=O)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C9H12NO2.BrH/c1-2-12-9(11)8-10-6-4-3-5-7-10;/h3-7H,2,8H2,1H3;1H/q+1;/p-1
• InChIKey: PXBOIFNOMWXDFC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• IUPAC Traditional name: 1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• Synonyms: 1-(2-Ethoxy-2-oxoethyl)pyridinium bromide

Database IDs

• CAS Number: 17282-40-5
• MDL Number: MFCD00463694
• PubChem SID: 162046367
• PubChem CID: 87028

CALCULATED PROPERTIES

• Acid pKa: 19.450426
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.2071097
• LogD (pH = 7.4): -3.2071097
• Log P: -3.2071097
• Molar Refractivity: 45.6588 cm^3
• Polarizability: 17.795809 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%