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

• ChemBase ID: 149155
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: CC1(C=C(C(N1)(C)C)C(=O)N)C
• Canonical SMILES: NC(=O)C1=CC(NC1(C)C)(C)C
• InChI: InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
• InChIKey: ACFYUJLIWIDSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
• Synonyms: 2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide; 2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide; 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrroline; 3-Aminocarbonyl-2,2,5,5-tetramethyl-3-pyrroline; 2,5-Dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide; 2,2,5,5-四甲基-3-吡咯啉-3-甲酰胺

Database IDs

• CAS Number: 19805-75-5
• EC Number: 243-331-8
• MDL Number: MFCD00041846
• PubChem SID: 24864475; 162243323
• PubChem CID: 88255

CALCULATED PROPERTIES

• Acid pKa: 16.683313
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.041175
• LogD (pH = 7.4): -2.465275
• Log P: 0.1852269
• Molar Refractivity: 48.9784 cm^3
• Polarizability: 19.069967 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 to Light Orange Solid
• Melting Point: 175-180°C; 179-183°C; 180-182 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H16N2O

DETAILS

Sigma Aldrich - 392650

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - T304750

A useful synthetic intermediate.