2-amino-4-fluoro-5-(4-fluorophenoxy)benzoic acid

• ChemBase ID: 278344
• Molecular Formular: C13H9F2NO3
• Molecular Mass: 265.2122664
• Monoisotopic Mass: 265.05504959
• SMILES: c1(cc(c(cc1N)F)Oc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Oc1cc(C(=O)O)c(cc1F)N
• InChI: InChI=1S/C13H9F2NO3/c14-7-1-3-8(4-2-7)19-12-5-9(13(17)18)11(16)6-10(12)15/h1-6H,16H2,(H,17,18)
• InChIKey: LIEXDQSXGOLAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoic acid
• Synonyms: 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD15502696
• PubChem SID: 164334254
• PubChem CID: 53621919

CALCULATED PROPERTIES

• Acid pKa: 4.595386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2641132
• LogD (pH = 7.4): 0.49137717
• Log P: 3.237594
• Molar Refractivity: 64.6882 cm^3
• Polarizability: 23.610802 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.519

Product Information

• Purity: 95%