methyl 3-fluoro-4-{[(2-hydroxyphenyl)methyl]amino}benzoate

• ChemBase ID: 112984
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 275.09577153
• SMILES: C(=O)(c1cc(c(NCc2c(O)cccc2)cc1)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)NCc1ccccc1O
• InChI: InChI=1S/C15H14FNO3/c1-20-15(19)10-6-7-13(12(16)8-10)17-9-11-4-2-3-5-14(11)18/h2-8,17-18H,9H2,1H3
• InChIKey: CITOAOCEIHVSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-{[(2-hydroxyphenyl)methyl]amino}benzoate
• IUPAC Traditional name: methyl 3-fluoro-4-{[(2-hydroxyphenyl)methyl]amino}benzoate
• Synonyms: methyl 3-fluoro-4-{[(2-hydroxyphenyl)methyl]amino}benzoate

Database IDs

• PubChem SID: 162106845
• PubChem CID: 71300236

CALCULATED PROPERTIES

• Acid pKa: 9.230754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0130205
• LogD (pH = 7.4): 3.0067837
• Log P: 3.0131106
• Molar Refractivity: 75.087 cm^3
• Polarizability: 27.612253 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C

Product Information

• Purity: >97%