2-(pyridin-3-yloxy)pyridine-4-carboxylic acid

• ChemBase ID: 275056
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: C(=O)(c1cc(ncc1)Oc1cnccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)Oc1cccnc1
• InChI: InChI=1S/C11H8N2O3/c14-11(15)8-3-5-13-10(6-8)16-9-2-1-4-12-7-9/h1-7H,(H,14,15)
• InChIKey: WJUFTJRKJXPASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-3-yloxy)pyridine-4-carboxylic acid
• Synonyms: 2-(pyridin-3-yloxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11177868
• PubChem SID: 164330966
• PubChem CID: 43112086

CALCULATED PROPERTIES

• Acid pKa: 3.523451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4866108
• LogD (pH = 7.4): -1.9892981
• Log P: 0.35859245
• Molar Refractivity: 55.5547 cm^3
• Polarizability: 21.227797 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%