2-[4-(pyridin-2-yloxy)phenoxy]acetic acid

• ChemBase ID: 254524
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: C(=O)(COc1ccc(Oc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C13H11NO4/c15-13(16)9-17-10-4-6-11(7-5-10)18-12-3-1-2-8-14-12/h1-8H,9H2,(H,15,16)
• InChIKey: PRUVYXVNYCDREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-2-yloxy)phenoxy]acetic acid
• IUPAC Traditional name: 4-(pyridin-2-yloxy)phenoxyacetic acid
• Synonyms: [4-(pyridin-2-yloxy)phenoxy]acetic acid

Database IDs

• MDL Number: MFCD09863292
• PubChem SID: 164310434
• PubChem CID: 17541238

CALCULATED PROPERTIES

• Acid pKa: 2.9089735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47075567
• LogD (pH = 7.4): -1.3234407
• Log P: 1.813518
• Molar Refractivity: 63.0032 cm^3
• Polarizability: 24.657827 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%