2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetic acid

• ChemBase ID: 11041
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: C1(=C(C(N(C1=O)CC(=O)O)c1ccccc1)C(=O)C)O
• Canonical SMILES: OC(=O)CN1C(c2ccccc2)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C14H13NO5/c1-8(16)11-12(9-5-3-2-4-6-9)15(7-10(17)18)14(20)13(11)19/h2-6,12,19H,7H2,1H3,(H,17,18)
• InChIKey: MGJBYEARFYIWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
• IUPAC Traditional name: (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetic acid
• Synonyms: (3-Acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-pyrrol-1-yl)acetic acid

Database IDs

• CAS Number: 220128-11-0
• MDL Number: MFCD01173688
• PubChem SID: 160974348
• PubChem CID: 2868795

CALCULATED PROPERTIES

• Acid pKa: 3.6967688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5089269
• LogD (pH = 7.4): -3.5394256
• Log P: 0.30604294
• Molar Refractivity: 69.979 cm^3
• Polarizability: 26.585371 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds