2-[(4-ethoxyphenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 234727
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1(c(C(=O)O)cccn1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1ncccc1C(=O)O
• InChI: InChI=1S/C14H14N2O3/c1-2-19-11-7-5-10(6-8-11)16-13-12(14(17)18)4-3-9-15-13/h3-9H,2H2,1H3,(H,15,16)(H,17,18)
• InChIKey: XDQXIFDNJLJUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethoxyphenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-ethoxyphenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-ethoxyphenyl)amino]nicotinic acid

Database IDs

• CAS Number: 4394-10-9
• MDL Number: MFCD03119353
• PubChem SID: 164290637
• PubChem CID: 1174125

CALCULATED PROPERTIES

• Acid pKa: 1.8965117
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.169737
• LogD (pH = 7.4): 0.8005979
• Log P: 2.4431129
• Molar Refractivity: 71.1688 cm^3
• Polarizability: 26.857643 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.403

Product Information

• Purity: 95%