2-(pyridin-3-yloxy)benzoic acid

• ChemBase ID: 266344
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(C(=O)O)c(Oc2cnccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Oc1cccnc1
• InChI: InChI=1S/C12H9NO3/c14-12(15)10-5-1-2-6-11(10)16-9-4-3-7-13-8-9/h1-8H,(H,14,15)
• InChIKey: CVDCJGITZQGDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182950
• PubChem SID: 164322254
• PubChem CID: 43144907

CALCULATED PROPERTIES

• Acid pKa: 3.5488863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17336433
• LogD (pH = 7.4): -1.3455783
• Log P: 0.9699834
• Molar Refractivity: 57.3981 cm^3
• Polarizability: 22.092344 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%