2,2,5,5-tetramethylpyrrolidine-3-carboxamide

• ChemBase ID: 149308
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: CC1(CC(C(N1)(C)C)C(=O)N)C
• Canonical SMILES: NC(=O)C1CC(NC1(C)C)(C)C
• InChI: InChI=1S/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12)
• InChIKey: POAGFQOGFRYOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 2,2,5,5-tetramethylpyrrolidine-3-carboxamide
• Synonyms: 2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide; 3-Carbamoyl-2,2,5,5-tetramethylpyrrolidine; 3-Aminocarbonyl-2,2,5,5-tetramethylpyrrolidine; 2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide; 2,2,5,5-四甲基-3-吡咯烷羧酰胺

Database IDs

• CAS Number: 702-96-5
• EC Number: 211-871-3
• MDL Number: MFCD00014492
• PubChem SID: 162243476; 24864468
• PubChem CID: 69708

CALCULATED PROPERTIES

• Acid pKa: 16.811182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.059839
• LogD (pH = 7.4): -2.8598878
• Log P: 0.17893174
• Molar Refractivity: 48.2565 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 127-130°C; 128-131 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H18N2O

DETAILS

Sigma Aldrich - 392588

Packaging
5 g in glass bottle