ethyl 2-(phenylcarbamoyl)acetate

• ChemBase ID: 113695
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(CC(=O)OCC)Nc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-2-15-11(14)8-10(13)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13)
• InChIKey: KJSKGJKEWQJVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(phenylcarbamoyl)acetate
• IUPAC Traditional name: ethyl 2-(phenylcarbamoyl)acetate
• Synonyms: ethyl 3-anilino-3-oxopropanoate

Database IDs

• MDL Number: MFCD00956734
• PubChem SID: 162098991
• PubChem CID: 3016808

CALCULATED PROPERTIES

• Acid pKa: 12.8975115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8392199
• LogD (pH = 7.4): 1.8392186
• Log P: 1.6058867
• Molar Refractivity: 56.7828 cm^3
• Polarizability: 21.512003 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.269

Product Information

• Purity: 95+%