2,5-dioxopyrrolidin-1-yl 3-bromopropanoate

• ChemBase ID: 163037
• Molecular Formular: C7H8BrNO4
• Molecular Mass: 250.04672
• Monoisotopic Mass: 248.96366974
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCBr
• Canonical SMILES: BrCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C7H8BrNO4/c8-4-3-7(12)13-9-5(10)1-2-6(9)11/h1-4H2
• InChIKey: CBRLPODHUQJPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 3-bromopropanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 3-bromopropanoate
• Synonyms: 3-Bromo-propanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; 1-(3-Bromo-1-oxopropoxy)-2,5-pyrrolidinedione; 3-Bromopropionic Acid N-Hydroxysuccinimide

Database IDs

• CAS Number: 101314-84-5
• PubChem SID: 162257172
• PubChem CID: 15950898

CALCULATED PROPERTIES

• Acid pKa: 17.708979
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.106091484
• LogD (pH = 7.4): 0.106091484
• Log P: 0.106091484
• Molar Refractivity: 45.6336 cm^3
• Polarizability: 18.13156 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Methanol
• Apperance: White Solid