ethyl 2-amino-3-fluoro-4-methoxybenzoate

• ChemBase ID: 284287
• Molecular Formular: C10H12FNO3
• Molecular Mass: 213.2055832
• Monoisotopic Mass: 213.08012147
• SMILES: c1(c(c(c(cc1)OC)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1N)F)OC
• InChI: InChI=1S/C10H12FNO3/c1-3-15-10(13)6-4-5-7(14-2)8(11)9(6)12/h4-5H,3,12H2,1-2H3
• InChIKey: IITDUNMKFVDBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3-fluoro-4-methoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-3-fluoro-4-methoxybenzoate
• Synonyms: ethyl 2-amino-3-fluoro-4-methoxybenzoate

Database IDs

• MDL Number: MFCD20502118
• PubChem SID: 180669818
• PubChem CID: 54595933

CALCULATED PROPERTIES

• Acid pKa: 14.211808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1396356
• LogD (pH = 7.4): 2.1396353
• Log P: 2.1396356
• Molar Refractivity: 54.2119 cm^3
• Polarizability: 20.010801 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%