2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-phenylpropanoic acid

• ChemBase ID: 273463
• Molecular Formular: C13H11NO4
• Molecular Mass: 245.23074
• Monoisotopic Mass: 245.06880784
• SMILES: N1(C(C(=O)O)Cc2ccccc2)C(=O)C=CC1=O
• Canonical SMILES: OC(=O)C(N1C(=O)C=CC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H11NO4/c15-11-6-7-12(16)14(11)10(13(17)18)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)
• InChIKey: ZZOFFYJXNMLXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00439182
• PubChem SID: 164329373
• PubChem CID: 319938

CALCULATED PROPERTIES

• Acid pKa: 3.705928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5022325
• LogD (pH = 7.4): -2.0122283
• Log P: 1.2908471
• Molar Refractivity: 63.4456 cm^3
• Polarizability: 24.092773 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%