1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase ID: 163621
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1(C(C(=CC1(C)C)C(=O)N)(C)C)O
• Canonical SMILES: ON1C(C)(C)C=C(C1(C)C)C(=O)N
• InChI: InChI=1S/C9H16N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h5,13H,1-4H3,(H2,10,12)
• InChIKey: GMXOTWPDUBXCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
• Synonyms: 3-(Aminocarbonyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxy; 2,2,5,5-Tetramethyl-1-oxypyrroline-3-carboxamide; Pirolin; Tempyo; CTPO; 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy

Database IDs

• CAS Number: 3229-73-0
• PubChem SID: 162257756
• PubChem CID: 76703

CALCULATED PROPERTIES

• Acid pKa: 14.747996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19699208
• LogD (pH = 7.4): -0.19662555
• Log P: -0.19662085
• Molar Refractivity: 50.743 cm^3
• Polarizability: 19.70117 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: >120°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175890

A highly reactive spin-label.