7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid

• ChemBase ID: 274090
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N1(C(=O)C=CC1=O)CCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C11H15NO4/c13-9-6-7-10(14)12(9)8-4-2-1-3-5-11(15)16/h6-7H,1-5,8H2,(H,15,16)
• InChIKey: DHELHOUTNAEDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
• IUPAC Traditional name: 7-(2,5-dioxopyrrol-1-yl)heptanoic acid
• Synonyms: 7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid

Database IDs

• MDL Number: MFCD00941277
• PubChem SID: 164330000
• PubChem CID: 10513373

CALCULATED PROPERTIES

• Acid pKa: 4.2061143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38776422
• LogD (pH = 7.4): -2.1041505
• Log P: 0.9251364
• Molar Refractivity: 57.5901 cm^3
• Polarizability: 21.89998 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%