2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetic acid

• ChemBase ID: 264196
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(C(=O)CCC1=O)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(N1C(=O)CCC1=O)c1ccccc1
• InChI: InChI=1S/C12H11NO4/c14-9-6-7-10(15)13(9)11(12(16)17)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,16,17)
• InChIKey: WSNFHSYPFLOBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetic acid
• IUPAC Traditional name: (2,5-dioxopyrrolidin-1-yl)(phenyl)acetic acid
• Synonyms: 2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09729608
• PubChem SID: 164320106
• PubChem CID: 16782900

CALCULATED PROPERTIES

• Acid pKa: 3.5618794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2874945
• LogD (pH = 7.4): -2.7113483
• Log P: 0.6446172
• Molar Refractivity: 57.6206 cm^3
• Polarizability: 22.509953 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%