2-[(5,7-dichloro-2-methylquinolin-8-yl)oxy]acetic acid

• ChemBase ID: 232272
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: c12c(c(cc(c1ccc(n2)C)Cl)Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(Cl)cc(c2c1nc(C)cc2)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-6-2-3-7-8(13)4-9(14)12(11(7)15-6)18-5-10(16)17/h2-4H,5H2,1H3,(H,16,17)
• InChIKey: UBPPSOBNDLDLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxy]acetic acid
• IUPAC Traditional name: [(5,7-dichloro-2-methylquinolin-8-yl)oxy]acetic acid
• Synonyms: (5,7-Dichloro-2-methyl-quinolin-8-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD04621513
• PubChem SID: 164288182
• PubChem CID: 2393576

CALCULATED PROPERTIES

• Acid pKa: 3.3307424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61319125
• LogD (pH = 7.4): -0.6341892
• Log P: 2.5692768
• Molar Refractivity: 66.7282 cm^3
• Polarizability: 27.403748 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%