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

• ChemBase ID: 232231
• Molecular Formular: C11H7ClINO3
• Molecular Mass: 363.53565
• Monoisotopic Mass: 362.91591877
• SMILES: c1(c2c(c(cc1I)Cl)cccn2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(I)cc(c2c1nccc2)Cl
• InChI: InChI=1S/C11H7ClINO3/c12-7-4-8(13)11(17-5-9(15)16)10-6(7)2-1-3-14-10/h1-4H,5H2,(H,15,16)
• InChIKey: XLKWXKFEMAQBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-7-iodoquinolin-8-yl)oxy]acetic acid
• IUPAC Traditional name: [(5-chloro-7-iodoquinolin-8-yl)oxy]acetic acid
• Synonyms: (5-Chloro-7-iodo-quinolin-8-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD04621473
• PubChem SID: 164288141
• PubChem CID: 2393499

CALCULATED PROPERTIES

• Acid pKa: 2.7636833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28437558
• LogD (pH = 7.4): -0.51483405
• Log P: 2.822437
• Molar Refractivity: 70.6944 cm^3
• Polarizability: 28.965572 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%