ethyl 2-(phenylformamido)acetate

• ChemBase ID: 295959
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: CCOC(=O)CNC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-2-15-10(13)8-12-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)
• InChIKey: PTXRQIPIELXJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(phenylformamido)acetate
• IUPAC Traditional name: ethyl 2-(phenylformamido)acetate
• Synonyms: N-Benzoylglycine ethyl ester; Hippuric acid ethyl ester; Ethyl hippurate; 马尿酸乙酯

Database IDs

• CAS Number: 1499-53-2
• MDL Number: MFCD00026890
• PubChem SID: 180681490
• PubChem CID: 226558

CALCULATED PROPERTIES

• Acid pKa: 14.934328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0282475
• LogD (pH = 7.4): 1.0282475
• Log P: 1.0282475
• Molar Refractivity: 55.6354 cm^3
• Polarizability: 21.311249 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%