2-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetic acid

• ChemBase ID: 235465
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)C=CC1=O)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)9-3-1-8(2-4-9)7-12(16)17/h1-6H,7H2,(H,16,17)
• InChIKey: KAZUDNXBQPEPGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2,5-dioxopyrrol-1-yl)phenyl]acetic acid
• Synonyms: 2-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]acetic acid

Database IDs

• MDL Number: MFCD06220691
• PubChem SID: 164291375
• PubChem CID: 16780847

CALCULATED PROPERTIES

• Acid pKa: 3.8093898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8096909
• LogD (pH = 7.4): -2.374586
• Log P: 0.8834799
• Molar Refractivity: 59.3333 cm^3
• Polarizability: 22.243944 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.421

Product Information

• Purity: 95%