2,5-dioxopyrrolidin-1-yl 1-methyl hexanedioate

• ChemBase ID: 174242
• Molecular Formular: C11H15NO6
• Molecular Mass: 257.2399
• Monoisotopic Mass: 257.08993721
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C11H15NO6/c1-17-10(15)4-2-3-5-11(16)18-12-8(13)6-7-9(12)14/h2-7H2,1H3
• InChIKey: ILDXDBSWYJDHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 1-methyl hexanedioate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 1-methyl hexanedioate
• Synonyms: 6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxo-hexanoic Acid Methyl Ester; Hexanedioic Acid 1-(2,5-Dioxo-1-pyrrolidinyl) 6-Methyl Ester; Methyl N-Succinimidyl Adipate

Database IDs

• CAS Number: 118380-06-6
• PubChem SID: 164230152
• PubChem CID: 4458286

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0061338074
• LogD (pH = 7.4): 0.0061338074
• Log P: 0.0061338074
• Molar Refractivity: 58.0619 cm^3
• Polarizability: 23.29661 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 35-38°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M326100

A masked, amino reactive, heterobifunctional crosslinking reagent. Spacer Arm: 7.2 Angstroms