1-(2-chloroacetyl)pyrrolidine-2,5-dione

• ChemBase ID: 102920
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: ClCC(=O)N1C(=O)CCC1=O
• Canonical SMILES: ClCC(=O)N1C(=O)CCC1=O
• InChI: InChI=1S/C6H6ClNO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-3H2
• InChIKey: JXNOBCAJHPSWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-chloroacetyl)pyrrolidine-2,5-dione
• Synonyms: N-CHLOROACETYLSUCCINIMIDE

Database IDs

• CAS Number: 38766-10-8
• PubChem SID: 162089370
• PubChem CID: 21100352

CALCULATED PROPERTIES

• Acid pKa: 16.129526
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.46751943
• LogD (pH = 7.4): -0.46751943
• Log P: -0.46751943
• Molar Refractivity: 36.6005 cm^3
• Polarizability: 14.480345 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02105556

Crystalline