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

• ChemBase ID: 235476
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: N1(C(=O)C=CC1=O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C9H11NO4/c11-7-4-5-8(12)10(7)6-2-1-3-9(13)14/h4-5H,1-3,6H2,(H,13,14)
• InChIKey: ACVAAFHNDGTZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04115790
• PubChem SID: 164291386
• PubChem CID: 23273872

CALCULATED PROPERTIES

• Acid pKa: 4.173478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3078182
• LogD (pH = 7.4): -3.0153267
• Log P: 0.035999056
• Molar Refractivity: 48.3881 cm^3
• Polarizability: 18.258345 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%