methyl 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoate

• ChemBase ID: 278369
• Molecular Formular: C14H11F2NO3
• Molecular Mass: 279.2388464
• Monoisotopic Mass: 279.07069966
• SMILES: c1(cc(c(cc1N)F)Oc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Oc2ccc(cc2)F)c(cc1N)F
• InChI: InChI=1S/C14H11F2NO3/c1-19-14(18)10-6-13(11(16)7-12(10)17)20-9-4-2-8(15)3-5-9/h2-7H,17H2,1H3
• InChIKey: YRJBCRNYOKUEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoate
• IUPAC Traditional name: methyl 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoate
• Synonyms: methyl 2-amino-4-fluoro-5-(4-fluorophenoxy)benzoate

Database IDs

• MDL Number: MFCD19982559
• PubChem SID: 164334279
• PubChem CID: 53626259

CALCULATED PROPERTIES

• Acid pKa: 18.566204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5834715
• LogD (pH = 7.4): 3.5834877
• Log P: 3.583488
• Molar Refractivity: 69.4573 cm^3
• Polarizability: 25.662722 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 4.406

Product Information

• Purity: 95%