1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide

• ChemBase ID: 163620
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(C(C(CC1(C)C)C(=O)N)(C)C)O
• Canonical SMILES: ON1C(C)(C)CC(C1(C)C)C(=O)N
• InChI: InChI=1S/C9H18N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6,13H,5H2,1-4H3,(H2,10,12)
• InChIKey: UXDLYVBMRUIQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxamide
• Synonyms: 3-(Aminocarbonyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 2,2,5,5-Tetramethylpyrrolidine-1-oxyl-3-carboxamide; 3-Carbamoylproxyl; NSC 152272; Pirolid; Proxad; 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrrolidine-1-yloxy

Database IDs

• CAS Number: 4399-80-8
• PubChem SID: 162257755
• PubChem CID: 92211

CALCULATED PROPERTIES

• Acid pKa: 14.731159
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20439312
• LogD (pH = 7.4): -0.20293467
• Log P: -0.20291601
• Molar Refractivity: 50.0211 cm^3
• Polarizability: 19.94658 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: Yellow Solid
• Melting Point: 146-149°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C175880

A highly reactive spin-label.