methyl 2-amino-4-fluoro-5-(oxan-4-yloxy)benzoate

• ChemBase ID: 278670
• Molecular Formular: C13H16FNO4
• Molecular Mass: 269.2688432
• Monoisotopic Mass: 269.10633622
• SMILES: c1(cc(c(cc1N)F)OC1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC2CCOCC2)c(cc1N)F
• InChI: InChI=1S/C13H16FNO4/c1-17-13(16)9-6-12(10(14)7-11(9)15)19-8-2-4-18-5-3-8/h6-8H,2-5,15H2,1H3
• InChIKey: NEBDFDGPJQUYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15502794
• PubChem SID: 164334580
• PubChem CID: 54594951

CALCULATED PROPERTIES

• Acid pKa: 19.246078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7439115
• LogD (pH = 7.4): 1.7440124
• Log P: 1.7440135
• Molar Refractivity: 67.9388 cm^3
• Polarizability: 25.516516 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%