2-[3-(pyridin-2-yloxy)phenoxy]acetic acid

• ChemBase ID: 254429
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C(=O)(COc1cc(Oc2ncccc2)ccc1)O
• Canonical SMILES: OC(=O)COc1cccc(c1)Oc1ccccn1
• InChI: InChI=1S/C13H11NO4/c15-13(16)9-17-10-4-3-5-11(8-10)18-12-6-1-2-7-14-12/h1-8H,9H2,(H,15,16)
• InChIKey: WWSNMVHHPWXBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyridin-2-yloxy)phenoxy]acetic acid
• IUPAC Traditional name: 3-(pyridin-2-yloxy)phenoxyacetic acid
• Synonyms: [3-(pyridin-2-yloxy)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09802175
• PubChem SID: 164310339
• PubChem CID: 17535107

CALCULATED PROPERTIES

• Acid pKa: 2.9607837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4381835
• LogD (pH = 7.4): -1.3203986
• Log P: 1.8119261
• Molar Refractivity: 63.0032 cm^3
• Polarizability: 24.65863 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%