2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate

• ChemBase ID: 176047
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: c1cncc(c1)C(=O)CCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCC(=O)c1cccnc1
• InChI: InChI=1S/C13H12N2O5/c16-10(9-2-1-7-14-8-9)3-6-13(19)20-15-11(17)4-5-12(15)18/h1-2,7-8H,3-6H2
• InChIKey: YNRQRUZKFUEEAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 4-oxo-4-(pyridin-3-yl)butanoate
• Synonyms: γ-Oxo-3-pyridinebutanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; γ-Oxo-3-pyridinebutyric Acid, N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 1076199-29-5
• PubChem SID: 164231957
• PubChem CID: 45040169

CALCULATED PROPERTIES

• Acid pKa: 12.627402
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50014347
• LogD (pH = 7.4): -0.49243298
• Log P: -0.49233097
• Molar Refractivity: 65.751 cm^3
• Polarizability: 25.681662 Å^3
• Polar Surface Area: 93.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Tetrahydrofuran
• Apperance: Yellow Oil