6-(4-phenoxyphenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 260019
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: c1(C(=O)O)cnc(Oc2ccc(Oc3ccccc3)cc2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H13NO4/c20-18(21)13-6-11-17(19-12-13)23-16-9-7-15(8-10-16)22-14-4-2-1-3-5-14/h1-12H,(H,20,21)
• InChIKey: STNPNMLROBHPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenoxyphenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-phenoxyphenoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(4-phenoxyphenoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12197101
• PubChem SID: 164315929
• PubChem CID: 45791480

CALCULATED PROPERTIES

• Acid pKa: 3.7592916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2662003
• LogD (pH = 7.4): 0.7273758
• Log P: 4.0081882
• Molar Refractivity: 83.9524 cm^3
• Polarizability: 32.41331 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 4.995

Product Information

• Purity: 95%