2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid

• ChemBase ID: 235818
• Molecular Formular: C14H12N2O6
• Molecular Mass: 304.25488
• Monoisotopic Mass: 304.06953611
• SMILES: C(=O)(c1cc(ncc1)OCCOc1nccc(C(=O)O)c1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)OCCOc1nccc(c1)C(=O)O
• InChI: InChI=1S/C14H12N2O6/c17-13(18)9-1-3-15-11(7-9)21-5-6-22-12-8-10(14(19)20)2-4-16-12/h1-4,7-8H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: MKRKJMHWVUAOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196458
• PubChem SID: 164291728
• PubChem CID: 71755584

CALCULATED PROPERTIES

• Acid pKa: 3.2706761
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.320212
• LogD (pH = 7.4): -5.1781826
• Log P: 1.5283601
• Molar Refractivity: 73.899 cm^3
• Polarizability: 27.998552 Å^3
• Polar Surface Area: 118.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%