1-methyl-2-(pyrrolidin-2-yl)-1H-pyrrole

• ChemBase ID: 245524
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(n(ccc1)C)C1NCCC1
• Canonical SMILES: Cn1cccc1C1CCCN1
• InChI: InChI=1S/C9H14N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h3,5,7-8,10H,2,4,6H2,1H3
• InChIKey: LPQOQICHBQVFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(pyrrolidin-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-methyl-2-(pyrrolidin-2-yl)pyrrole
• Synonyms: 1-methyl-2-pyrrolidin-2-yl-1H-pyrrole

Database IDs

• MDL Number: MFCD00111764
• PubChem SID: 164301434
• PubChem CID: 578486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0050282
• LogD (pH = 7.4): -1.4162568
• Log P: 1.2207205
• Molar Refractivity: 46.0502 cm^3
• Polarizability: 17.96919 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.006

Product Information

• Purity: 95%