methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

• ChemBase ID: 44278
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(c2c(C(=O)OC)cccc2)C(=O)CCC1=O
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)CCC1=O
• InChI: InChI=1S/C12H11NO4/c1-17-12(16)8-4-2-3-5-9(8)13-10(14)6-7-11(13)15/h2-5H,6-7H2,1H3
• InChIKey: URLBCVBRLDHUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
• Synonyms: Methyl 2-(2,5-dioxo-1-pyrrolidinyl)-benzenecarboxylate; methyl 2-(2,5-dioxo-1-pyrrolidinyl)benzenecarboxylate; Methyl 2-succinimid-1-ylbenzoate; Methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Database IDs

• CAS Number: 77741-53-8
• MDL Number: MFCD01158843
• PubChem SID: 162049041
• PubChem CID: 11264778

CALCULATED PROPERTIES

• Acid pKa: 17.135159
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8916399
• LogD (pH = 7.4): 0.8916399
• Log P: 0.8916399
• Molar Refractivity: 58.981 cm^3
• Polarizability: 22.712675 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80 °C; 79-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%