2-(2,5-dioxopyrrolidin-1-yl)acetic acid

• ChemBase ID: 12768
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: C1CC(=O)N(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCC1=O
• InChI: InChI=1S/C6H7NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-3H2,(H,10,11)
• InChIKey: ZQBWYXZRSMMISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5626-41-5
• MDL Number: MFCD00702862
• PubChem SID: 160976075
• PubChem CID: 96182

CALCULATED PROPERTIES

• Acid pKa: 3.4191597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3610537
• LogD (pH = 7.4): -4.689805
• Log P: -1.2918122
• Molar Refractivity: 33.2627 cm^3
• Polarizability: 13.091216 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Partition Coefficient: -1.206
• Hydrophobicity(logP): -0.913

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%