1-[(6-chloropyridin-3-yl)methyl]pyrrolidine-2,5-dione

• ChemBase ID: 43367
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1(C(=O)CCC1=O)Cc1cnc(Cl)cc1
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccc(nc1)Cl
• InChI: InChI=1S/C10H9ClN2O2/c11-8-2-1-7(5-12-8)6-13-9(14)3-4-10(13)15/h1-2,5H,3-4,6H2
• InChIKey: WYTBOWVCVWXTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)methyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[(6-chloropyridin-3-yl)methyl]pyrrolidine-2,5-dione
• Synonyms: 2-Chloro-5-(2,5-dioxopyrrolidin-1-yl)pyridine; 1-[(2-Chloropyridin-5-yl)methyl]pyrrolidine-2,5-dione; 1-[(6-Chloro-3-pyridinyl)methyl]dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD08444009
• PubChem SID: 162048130
• PubChem CID: 20121543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56121844
• LogD (pH = 7.4): 0.56122696
• Log P: 0.561227
• Molar Refractivity: 55.4999 cm^3
• Polarizability: 21.195915 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

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

Product Information

• Purity: >95%