2-(2-chlorophenoxy)quinoline-4-carboxylic acid

• ChemBase ID: 59083
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: c1(C(=O)O)c2c(nc(Oc3c(Cl)cccc3)c1)cccc2
• Canonical SMILES: Clc1ccccc1Oc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10ClNO3/c17-12-6-2-4-8-14(12)21-15-9-11(16(19)20)10-5-1-3-7-13(10)18-15/h1-9H,(H,19,20)
• InChIKey: XHNBKFOIZFHRTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2-chlorophenoxy)quinoline-4-carboxylic acid
• Synonyms: 2-(2-Chlorophenoxy)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD13657819
• PubChem SID: 162063846
• PubChem CID: 43332218

CALCULATED PROPERTIES

• Acid pKa: 3.5356855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5299244
• LogD (pH = 7.4): 1.1228526
• Log P: 4.4872727
• Molar Refractivity: 78.5946 cm^3
• Polarizability: 31.485693 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false