2-[(5-chloro-7-iodoquinolin-8-yl)oxy]propanoic acid hydrochloride

• ChemBase ID: 259683
• Molecular Formular: C12H10Cl2INO3
• Molecular Mass: 414.02317
• Monoisotopic Mass: 412.90824655
• SMILES: c1(c2c(c(cc1I)Cl)cccn2)OC(C(=O)O)C.Cl
• Canonical SMILES: OC(=O)C(Oc1c(I)cc(c2c1nccc2)Cl)C.Cl
• InChI: InChI=1S/C12H9ClINO3.ClH/c1-6(12(16)17)18-11-9(14)5-8(13)7-3-2-4-15-10(7)11;/h2-6H,1H3,(H,16,17);1H
• InChIKey: YYMMTGDRGAWQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-7-iodoquinolin-8-yl)oxy]propanoic acid hydrochloride
• IUPAC Traditional name: 2-[(5-chloro-7-iodoquinolin-8-yl)oxy]propanoic acid hydrochloride
• Synonyms: 2-[(5-chloro-7-iodoquinolin-8-yl)oxy]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12197019
• PubChem SID: 164315593
• PubChem CID: 45791441

CALCULATED PROPERTIES

• Acid pKa: 2.8261633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91167545
• LogD (pH = 7.4): 0.0588889
• Log P: 3.404412
• Molar Refractivity: 75.1883 cm^3
• Polarizability: 30.772345 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.755

Product Information

• Purity: 95%