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

• ChemBase ID: 40479
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: C(=O)(NCC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15)
• InChIKey: ZFELUNTWQDERLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methoxyphenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(4-methoxyphenyl)formamido]acetate
• Synonyms: Ethyl 2-[(4-methoxybenzoyl)amino]acetate

Database IDs

• CAS Number: 51220-57-6
• MDL Number: MFCD00793747
• PubChem SID: 162045242
• PubChem CID: 1902467

CALCULATED PROPERTIES

• Acid pKa: 15.0023155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8705762
• LogD (pH = 7.4): 0.8705762
• Log P: 0.8705762
• Molar Refractivity: 62.0986 cm^3
• Polarizability: 23.853184 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102 °C; 100-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%