ethyl 2-{[(4-methoxyphenyl)methyl]amino}acetate

• ChemBase ID: 51347
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(OCC)CNCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)OC
• InChI: InChI=1S/C12H17NO3/c1-3-16-12(14)9-13-8-10-4-6-11(15-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3
• InChIKey: WQXUIGPEUIVGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-methoxyphenyl)methyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(4-methoxyphenyl)methyl]amino}acetate
• Synonyms: Ethyl 2-((4-methoxybenzyl)amino)acetate; Ethyl 2-[(4-methoxybenzyl)amino]acetate; Ethyl 2-{[(4-Methoxyphenyl)Methyl]aMino}acetate

Database IDs

• CAS Number: 60857-16-1
• MDL Number: MFCD11151999
• PubChem SID: 162056110
• PubChem CID: 11736212

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.86768025
• LogD (pH = 7.4): 1.343431
• Log P: 1.3546087
• Molar Refractivity: 61.3715 cm^3
• Polarizability: 24.341303 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Boiling Point: 158 - 160 °C @ 0.1mm Hg

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%