2-(4-phenoxyphenoxy)pyridine-4-carboxylic acid

• ChemBase ID: 57543
• Molecular Formular: C18H13NO4
• Molecular Mass: 307.30012
• Monoisotopic Mass: 307.0844579
• SMILES: C(=O)(c1cc(ncc1)Oc1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)Oc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H13NO4/c20-18(21)13-10-11-19-17(12-13)23-16-8-6-15(7-9-16)22-14-4-2-1-3-5-14/h1-12H,(H,20,21)
• InChIKey: ACQIQSZZTAQCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenoxyphenoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(4-phenoxyphenoxy)pyridine-4-carboxylic acid
• Synonyms: 2-(4-Phenoxyphenoxy)isonicotinic acid

Database IDs

• MDL Number: MFCD13248685
• PubChem SID: 162062306
• PubChem CID: 46318249

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5683506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0821726
• LogD (pH = 7.4): 0.6543164
• Log P: 4.0081882
• Molar Refractivity: 83.9524 cm^3
• Polarizability: 32.41379 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false