1-(2,5-dioxopyrrolidin-1-yl) 2-methyl benzene-1,2-dicarboxylate

• ChemBase ID: 141901
• Molecular Formular: C13H11NO6
• Molecular Mass: 277.22954
• Monoisotopic Mass: 277.05863708
• SMILES: COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C13H11NO6/c1-19-12(17)8-4-2-3-5-9(8)13(18)20-14-10(15)6-7-11(14)16/h2-5H,6-7H2,1H3
• InChIKey: GIJSYLHKJRKNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dioxopyrrolidin-1-yl) 2-methyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1-(2,5-dioxopyrrolidin-1-yl) 2-methyl phthalate
• Synonyms: Methyl 2-[(succinimidooxy)carbonyl]benzoate; 2-[(琥珀酰亚胺氧基)羰基]苯甲酸甲酯

Database IDs

• CAS Number: 438470-19-0
• MDL Number: MFCD05865192
• PubChem SID: 162236134; 24882588
• PubChem CID: 10901878

CALCULATED PROPERTIES

• Acid pKa: 17.697113
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.203891
• LogD (pH = 7.4): 1.203891
• Log P: 1.203891
• Molar Refractivity: 65.8933 cm^3
• Polarizability: 25.414083 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NO6

DETAILS

Sigma Aldrich - 633925

Packaging
5 g in glass bottle