2-[4-(phenylamino)phenoxy]acetic acid

• ChemBase ID: 231019
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: C(=O)(COc1ccc(Nc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C14H13NO3/c16-14(17)10-18-13-8-6-12(7-9-13)15-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
• InChIKey: VBJDXERSMNNCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950789
• PubChem SID: 164286929
• PubChem CID: 2396472

CALCULATED PROPERTIES

• Acid pKa: 3.6278682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8065064
• LogD (pH = 7.4): -0.62047374
• Log P: 2.5641577
• Molar Refractivity: 67.092 cm^3
• Polarizability: 25.92917 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.011

Product Information

• Purity: 95%