5-chloro-2-(3-ethylphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 62813
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: c1(c(ncc(c1)Cl)Oc1cc(ccc1)CC)C(=O)O
• Canonical SMILES: CCc1cccc(c1)Oc1ncc(cc1C(=O)O)Cl
• InChI: InChI=1S/C14H12ClNO3/c1-2-9-4-3-5-11(6-9)19-13-12(14(17)18)7-10(15)8-16-13/h3-8H,2H2,1H3,(H,17,18)
• InChIKey: AJPRBRYNUNVGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-ethylphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(3-ethylphenoxy)pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-(3-ethyl-phenoxy)-nicotinic acid

Database IDs

• MDL Number: MFCD19691375
• PubChem SID: 162028552
• PubChem CID: 66509646

CALCULATED PROPERTIES

• Acid pKa: 4.3940086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9328191
• LogD (pH = 7.4): 1.1773199
• Log P: 4.069936
• Molar Refractivity: 72.1586 cm^3
• Polarizability: 27.60998 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false