ethyl 2-(2-phenylacetamido)acetate

• ChemBase ID: 40795
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(NCC(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C12H15NO3/c1-2-16-12(15)9-13-11(14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
• InChIKey: JMOABIAPWACPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-phenylacetamido)acetate
• IUPAC Traditional name: ethyl 2-(2-phenylacetamido)acetate
• Synonyms: Ethyl 2-[(2-phenylacetyl)amino]acetate

Database IDs

• CAS Number: 4838-35-1
• MDL Number: MFCD00793785
• PubChem SID: 162045558
• PubChem CID: 239006

CALCULATED PROPERTIES

• Acid pKa: 12.716956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0084128
• LogD (pH = 7.4): 1.008411
• Log P: 1.0084128
• Molar Refractivity: 59.6868 cm^3
• Polarizability: 23.357674 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%