5-chloro-2-(4-ethoxyphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 62930
• Molecular Formular: C14H12ClNO4
• Molecular Mass: 293.70238
• Monoisotopic Mass: 293.04548555
• SMILES: c1(c(ncc(c1)Cl)Oc1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)Oc1ncc(cc1C(=O)O)Cl
• InChI: InChI=1S/C14H12ClNO4/c1-2-19-10-3-5-11(6-4-10)20-13-12(14(17)18)7-9(15)8-16-13/h3-8H,2H2,1H3,(H,17,18)
• InChIKey: VJKFXCBYZIKRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-ethoxyphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(4-ethoxyphenoxy)pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-(4-ethoxy-phenoxy)-nicotinic acid

Database IDs

• MDL Number: MFCD15731803
• PubChem SID: 162028669
• PubChem CID: 52982965

CALCULATED PROPERTIES

• Acid pKa: 4.394037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1739914
• LogD (pH = 7.4): 0.41848782
• Log P: 3.3110824
• Molar Refractivity: 73.7282 cm^3
• Polarizability: 28.398531 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false