ethyl 2-amino-3,5-difluoro-4-methoxybenzoate

• ChemBase ID: 284303
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: c1(c(c(c(c(c1)F)OC)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(F)c(c(c1N)F)OC
• InChI: InChI=1S/C10H11F2NO3/c1-3-16-10(14)5-4-6(11)9(15-2)7(12)8(5)13/h4H,3,13H2,1-2H3
• InChIKey: YYSRVWSLQXFJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3,5-difluoro-4-methoxybenzoate
• IUPAC Traditional name: ethyl 2-amino-3,5-difluoro-4-methoxybenzoate
• Synonyms: ethyl 2-amino-3,5-difluoro-4-methoxybenzoate

Database IDs

• MDL Number: MFCD20502124
• PubChem SID: 180669834
• PubChem CID: 54595941

CALCULATED PROPERTIES

• Acid pKa: 14.417392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2823374
• LogD (pH = 7.4): 2.2823374
• Log P: 2.2823374
• Molar Refractivity: 54.4283 cm^3
• Polarizability: 19.824686 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%