1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide

• ChemBase ID: 132587
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: CCOC(=O)C[n+]1cccc2c1ccc(c2)OC.[Br-]
• Canonical SMILES: CCOC(=O)C[n+]1cccc2c1ccc(c2)OC.[Br-]
• InChI: InChI=1S/C14H16NO3.BrH/c1-3-18-14(16)10-15-8-4-5-11-9-12(17-2)6-7-13(11)15;/h4-9H,3,10H2,1-2H3;1H/q+1;/p-1
• InChIKey: DSLLHVISNOIYHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide
• IUPAC Traditional name: 1-(2-ethoxy-2-oxoethyl)-6-methoxyquinolin-1-ium bromide
• Synonyms: (6-Methoxyquinolinio)acetic acid ethyl ester bromide; MQAE; 1-(Ethoxycarbonylmethyl)-6-methoxyquinolinium bromide

Database IDs

• CAS Number: 162558-52-3
• MDL Number: MFCD00467854
• PubChem SID: 24869832; 162226864
• PubChem CID: 2762651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.345903
• LogD (pH = 7.4): -2.345903
• Log P: -2.345903
• Molar Refractivity: 68.4497 cm^3
• Polarizability: 27.827936 Å^3
• Polar Surface Area: 39.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179 °C(lit.)
• Fluorescence: λex 350 nm; λem 460 nm in 0.1 M borate pH 8.0 (quenching with Cl-)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C14H16BrNO3

DETAILS

Sigma Aldrich - 46123

Other Notes
Improved chloride probe. Used to measure chloride transport in liposome membranes1

Sigma Aldrich - M0171

Application
Chloride probe