2-(pyridin-3-yloxy)pyridine-3-carboxylic acid

• ChemBase ID: 266854
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(c(C(=O)O)cccn1)Oc1cnccc1
• Canonical SMILES: OC(=O)c1cccnc1Oc1cccnc1
• InChI: InChI=1S/C11H8N2O3/c14-11(15)9-4-2-6-13-10(9)16-8-3-1-5-12-7-8/h1-7H,(H,14,15)
• InChIKey: BBOCDFBQFGUCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yloxy)pyridine-3-carboxylic acid
• Synonyms: 2-(pyridin-3-yloxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11102531
• PubChem SID: 164322764
• PubChem CID: 22032862

CALCULATED PROPERTIES

• Acid pKa: 4.1664224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16843565
• LogD (pH = 7.4): -1.5579357
• Log P: 0.6615804
• Molar Refractivity: 55.5547 cm^3
• Polarizability: 21.229736 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.97

Product Information

• Purity: 95%