3-(pyridin-2-yloxy)benzoic acid

• ChemBase ID: 101315
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: C(=O)(c1cc(Oc2ncccc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccccn1
• InChI: InChI=1S/C12H9NO3/c14-12(15)9-4-3-5-10(8-9)16-11-6-1-2-7-13-11/h1-8H,(H,14,15)
• InChIKey: LYSIEAIIZBZRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51362-30-2
• MDL Number: MFCD09025853
• PubChem SID: 162087129
• PubChem CID: 21901423

CALCULATED PROPERTIES

• Acid pKa: 3.8237798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82293767
• LogD (pH = 7.4): -0.7461403
• Log P: 2.4108326
• Molar Refractivity: 57.7116 cm^3
• Polarizability: 22.092665 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%