4-(2,5-dioxopyrrolidin-1-yl)butanoic acid

• ChemBase ID: 17007
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: N1(C(=O)CCC1=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)CCC1=O
• InChI: InChI=1S/C8H11NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h1-5H2,(H,12,13)
• InChIKey: SIILHQSLHMQZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2,5-dioxopyrrolidin-1-yl)butanoic acid
• Synonyms: 4-(2,5-Dioxo-pyrrolidin-1-yl)-butyric acid; 4-(2,5-dioxopyrrolidin-1-yl)butanoic acid

Database IDs

• CAS Number: 31601-68-0
• MDL Number: MFCD00482001
• PubChem SID: 160980314
• PubChem CID: 303583

CALCULATED PROPERTIES

• Acid pKa: 4.12561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1554635
• LogD (pH = 7.4): -3.8488042
• Log P: -0.76613826
• Molar Refractivity: 42.7171 cm^3
• Polarizability: 16.697596 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -0.717

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%