3-acetyl-4-[({[4-acetyl-2-(butan-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]oxy}cuprio)oxy]-5-(butan-2-yl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 133598
• Molecular Formular: C20H28CuN2O6
• Molecular Mass: 455.99212
• Monoisotopic Mass: 455.12433413
• SMILES: CCC(C)C1C(=C(C(=O)N1)C(=O)C)O[Cu]OC1=C(C(=O)NC1C(C)CC)C(=O)C
• Canonical SMILES: CCC(C1NC(=O)C(=C1O[Cu]OC1=C(C(=O)C)C(=O)NC1C(CC)C)C(=O)C)C
• InChI: InChI=1S/2C10H15NO3.Cu/c2*1-4-5(2)8-9(13)7(6(3)12)10(14)11-8;/h2*5,8,13H,4H2,1-3H3,(H,11,14);/q;;+2/p-2
• InChIKey: IAHMFKOQYRRWFU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-[({[4-acetyl-2-(butan-2-yl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]oxy}cuprio)oxy]-5-(butan-2-yl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-acetyl-4-[({[4-acetyl-5-oxo-2-(sec-butyl)-1,2-dihydropyrrol-3-yl]oxy}cuprio)oxy]-5-(sec-butyl)-1,5-dihydropyrrol-2-one
• Synonyms: 3-Acetyl-5-sec-butyl-4-hydroxy-3-pyrrolin-2-one; Tenuazonic acid copper salt from Alternaria alternata

Database IDs

• CAS Number: 610-88-8(freeacid)
• MDL Number: MFCD00083505
• PubChem SID: 24900142; 162227875
• PubChem CID: 71308689

CALCULATED PROPERTIES

• Acid pKa: 10.935335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.05699716
• LogD (pH = 7.4): 0.056882508
• Log P: 0.057
• Molar Refractivity: 103.0318 cm^3
• Polarizability: 42.971043 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C