3-(2,5-dioxopyrrolidin-1-yl)propanoic acid

• ChemBase ID: 17006
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: N1(C(=O)CCC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C7H9NO4/c9-5-1-2-6(10)8(5)4-3-7(11)12/h1-4H2,(H,11,12)
• InChIKey: DPISPNNORVOBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dioxopyrrolidin-1-yl)propanoic acid
• Synonyms: 3-(2,5-Dioxo-pyrrolidin-1-yl)-propionic acid; 3-(2,5-dioxopyrrolidin-1-yl)propanoic acid

Database IDs

• CAS Number: 5724-76-5
• MDL Number: MFCD00033654
• PubChem SID: 160980313
• PubChem CID: 245861

CALCULATED PROPERTIES

• Acid pKa: 3.9842136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5794432
• LogD (pH = 7.4): -4.222854
• Log P: -1.0547994
• Molar Refractivity: 37.9621 cm^3
• Polarizability: 14.890508 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Partition Coefficient: -1.118
• Hydrophobicity(logP): -0.932

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%