ethyl 2-[(4-methoxyphenyl)amino]acetate

• ChemBase ID: 118270
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(CNc1ccc(cc1)OC)OCC
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1)OC
• InChI: InChI=1S/C11H15NO3/c1-3-15-11(13)8-12-9-4-6-10(14-2)7-5-9/h4-7,12H,3,8H2,1-2H3
• InChIKey: TZJRPKDPYLAMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methoxyphenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(4-methoxyphenyl)amino]acetate
• Synonyms: ethyl N-(4-methoxyphenyl)glycinate

Database IDs

• CAS Number: 50845-77-7
• MDL Number: MFCD01972639
• PubChem SID: 162089898
• PubChem CID: 6917278

CALCULATED PROPERTIES

• Acid pKa: 17.69796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2674655
• LogD (pH = 7.4): 1.2690182
• Log P: 1.269038
• Molar Refractivity: 58.3173 cm^3
• Polarizability: 22.125143 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.619

Product Information

• Purity: 95+%