2-(2-oxopyrrolidin-1-yl)acetic acid

• ChemBase ID: 11449
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1(C(=O)CCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCC1=O
• InChI: InChI=1S/C6H9NO3/c8-5-2-1-3-7(5)4-6(9)10/h1-4H2,(H,9,10)
• InChIKey: JGPIWNNFLKDTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxopyrrolidin-1-yl)acetic acid
• Synonyms: (2-Oxo-pyrrolidin-1-yl)-acetic acid; 2-(2-oxopyrrolidin-1-yl)acetic acid; 2-Oxo-1-pyrrolidineacetic acid; (2-oxopyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 53934-76-2
• MDL Number: MFCD00962836
• PubChem SID: 160974756
• PubChem CID: 3146687

CALCULATED PROPERTIES

• Acid pKa: 3.816122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5645764
• LogD (pH = 7.4): -4.1328545
• Log P: -0.87794995
• Molar Refractivity: 33.2392 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -0.36

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%