1-octyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 175642
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C1=CC(=O)N(C1=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15/h8-9H,2-7,10H2,1H3
• InChIKey: KIKBJYQCJJXCBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-octyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-octylpyrrole-2,5-dione
• Synonyms: 1-Octyl-1H-pyrrole-2,5-dione; Octyl Maleimide

Database IDs

• CAS Number: 4080-76-6
• PubChem SID: 164231552
• PubChem CID: 512829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.689947
• LogD (pH = 7.4): 2.689947
• Log P: 2.689947
• Molar Refractivity: 60.5257 cm^3
• Polarizability: 23.142635 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 35-37°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O290025

A sonic hedgehog inhibitor. Also a possible inhibitor of prostaglandin endoperodixide synthases.

REFERENCES

• Kalgutkar, A.S., et al.: J. Med. Chem., 39, 8, 1692 (1996)
• Biochem., 40, 4359 (1996)