[(ethoxycarbonyl)oxy](1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methanone

• ChemBase ID: 168714
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: C1=C(C(N(C1(C)C)O)(C)C)C(=O)OC(=O)OCC
• Canonical SMILES: CCOC(=O)OC(=O)C1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C12H19NO5/c1-6-17-10(15)18-9(14)8-7-11(2,3)13(16)12(8,4)5/h7,16H,6H2,1-5H3
• InChIKey: SBHCMPIMRNJKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(ethoxycarbonyl)oxy](1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methanone
• IUPAC Traditional name: [(ethoxycarbonyl)oxy](1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methanone
• Synonyms: 3-[[(Ethoxycarbonyl)oxy]carbonyl]-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; Ethyl 1-Oxy-2,2,5,5-tetramethyl-3-pyrroline-3-carbonyloxylformate (Technical Grade)

Database IDs

• CAS Number: 19187-50-9
• PubChem SID: 162262846
• PubChem CID: 15514632

CALCULATED PROPERTIES

• Acid pKa: 14.756951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.730576
• LogD (pH = 7.4): 1.7305804
• Log P: 1.7305804
• Molar Refractivity: 64.7313 cm^3
• Polarizability: 25.614334 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E925435

A highly reactive spin-label.