ethyl 2-amino-3-ethoxy-5-fluorobenzoate

• ChemBase ID: 284299
• Molecular Formular: C11H14FNO3
• Molecular Mass: 227.2321632
• Monoisotopic Mass: 227.09577153
• SMILES: c1(c(c(cc(c1)F)OCC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)cc(c1N)OCC
• InChI: InChI=1S/C11H14FNO3/c1-3-15-9-6-7(12)5-8(10(9)13)11(14)16-4-2/h5-6H,3-4,13H2,1-2H3
• InChIKey: UGMIBEQNQYWUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-ethoxy-5-fluorobenzoate
• IUPAC Traditional name: ethyl 2-amino-3-ethoxy-5-fluorobenzoate
• Synonyms: ethyl 2-amino-3-ethoxy-5-fluorobenzoate

Database IDs

• MDL Number: MFCD20502122
• PubChem SID: 180669830
• PubChem CID: 54595939

CALCULATED PROPERTIES

• Acid pKa: 17.47533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4963346
• LogD (pH = 7.4): 2.496442
• Log P: 2.4964435
• Molar Refractivity: 58.9605 cm^3
• Polarizability: 21.83265 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%