2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 30012
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(=CC(NC1(C)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1=CC(NC1(C)C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-8(2)5-6(7(11)12)9(3,4)10-8/h5,10H,1-4H3,(H,11,12)
• InChIKey: HQOIHPZSNFLRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,2,5,5-tetramethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid; 2,2,5,5-Tetramethyl-3-pyrrolin-1-ium-3-carboxylate; 2,2,5,5-Tetramethyl-2,5-dihydro-1H-pyrrolo-3-acetic Acid

Database IDs

• CAS Number: 76194-00-8
• MDL Number: MFCD00568208
• PubChem SID: 160993319
• PubChem CID: 915545

CALCULATED PROPERTIES

• Acid pKa: 3.9461944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4891667
• LogD (pH = 7.4): -1.4795117
• Log P: -1.4796227
• Molar Refractivity: 47.1562 cm^3
• Polarizability: 18.377064 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Off-White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false