methyl 2-[(5-aminoquinolin-8-yl)oxy]acetate

• ChemBase ID: 240581
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c12c(c(OCC(=O)OC)ccc1N)nccc2
• Canonical SMILES: COC(=O)COc1ccc(c2c1nccc2)N
• InChI: InChI=1S/C12H12N2O3/c1-16-11(15)7-17-10-5-4-9(13)8-3-2-6-14-12(8)10/h2-6H,7,13H2,1H3
• InChIKey: QTNAUIKTPPBIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13155100
• PubChem SID: 164296491
• PubChem CID: 60862971

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7585173
• LogD (pH = 7.4): 0.7680576
• Log P: 0.7681806
• Molar Refractivity: 61.9966 cm^3
• Polarizability: 25.044996 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%