ethyl 2-amino-4-fluoro-5-methoxybenzoate

• ChemBase ID: 240288
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: c1(c(cc(c(c1)OC)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(OC)c(cc1N)F
• InChI: InChI=1S/C10H12FNO3/c1-3-15-10(13)6-4-9(14-2)7(11)5-8(6)12/h4-5H,3,12H2,1-2H3
• InChIKey: FVGGZVBYTCGIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-fluoro-5-methoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-4-fluoro-5-methoxybenzoate
• Synonyms: ethyl 2-amino-4-fluoro-5-methoxybenzoate

Database IDs

• MDL Number: MFCD16159160
• PubChem SID: 164296198
• PubChem CID: 61992346

CALCULATED PROPERTIES

• Acid pKa: 19.281647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1395414
• LogD (pH = 7.4): 2.1396344
• Log P: 2.1396356
• Lipinski's Rule of Five: true
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.008404 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%