ethyl 2-[(5-chloroquinolin-8-yl)oxy]acetate

• ChemBase ID: 263318
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c12c(c(OCC(=O)OCC)ccc1Cl)nccc2
• Canonical SMILES: CCOC(=O)COc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C13H12ClNO3/c1-2-17-12(16)8-18-11-6-5-10(14)9-4-3-7-15-13(9)11/h3-7H,2,8H2,1H3
• InChIKey: JEMXUSHXYOXNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-chloroquinolin-8-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(5-chloroquinolin-8-yl)oxy]acetate
• Synonyms: ethyl 2-[(5-chloroquinolin-8-yl)oxy]acetate

Database IDs

• MDL Number: MFCD04275530
• PubChem SID: 164319228
• PubChem CID: 21933492

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5578177
• LogD (pH = 7.4): 2.5579574
• Log P: 2.5579593
• Molar Refractivity: 66.8496 cm^3
• Polarizability: 27.626333 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.227

Product Information

• Purity: 95%