1-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydroxybutyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 156596
• Molecular Formular: C12H12N2O6
• Molecular Mass: 280.23348
• Monoisotopic Mass: 280.06953611
• SMILES: C1=CC(=O)N(C1=O)CC(C(CN1C(=O)C=CC1=O)O)O
• Canonical SMILES: OC(C(CN1C(=O)C=CC1=O)O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H12N2O6/c15-7(5-13-9(17)1-2-10(13)18)8(16)6-14-11(19)3-4-12(14)20/h1-4,7-8,15-16H,5-6H2
• InChIKey: VNJBTKQBKFMEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,3-dihydroxybutyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[4-(2,5-dioxopyrrol-1-yl)-2,3-dihydroxybutyl]pyrrole-2,5-dione
• Synonyms: N,N′-(2,3-Dihydroxytetramethylene)dimaleimide; 1,4-Dimaleimido-2,3-butanediol

Database IDs

• CAS Number: 189013-00-1
• MDL Number: MFCD02661574
• PubChem SID: 24864011; 162250733
• PubChem CID: 5044263

CALCULATED PROPERTIES

• Acid pKa: 13.458738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2566485
• LogD (pH = 7.4): -2.256649
• Log P: -2.2566485
• Molar Refractivity: 66.4522 cm^3
• Polarizability: 24.941084 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C12H12N2O6