2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-phenylacetic acid

• ChemBase ID: 263378
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)C=CC1=O)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(N1C(=O)C=CC1=O)c1ccccc1
• InChI: InChI=1S/C12H9NO4/c14-9-6-7-10(15)13(9)11(12(16)17)8-4-2-1-3-5-8/h1-7,11H,(H,16,17)
• InChIKey: TWVJGLZSSWZXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-phenylacetic acid
• IUPAC Traditional name: (2,5-dioxopyrrol-1-yl)(phenyl)acetic acid
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD06220539
• PubChem SID: 164319288
• PubChem CID: 16788987

CALCULATED PROPERTIES

• Acid pKa: 3.514392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9756483
• LogD (pH = 7.4): -2.3688514
• Log P: 1.0021858
• Molar Refractivity: 58.6906 cm^3
• Polarizability: 22.260582 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.142

Product Information

• Purity: 95%