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

• ChemBase ID: 256753
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1([nH]ccc1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1ccc[nH]1
• InChI: InChI=1S/C8H12N2/c1-3-7(9-5-1)8-4-2-6-10-8/h1,3,5,8-10H,2,4,6H2
• InChIKey: TUIFIQOPWFJFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099468
• PubChem SID: 164312663
• PubChem CID: 258385

CALCULATED PROPERTIES

• Acid pKa: 17.143196
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.2291455
• LogD (pH = 7.4): -1.6490287
• Log P: 0.99704444
• Molar Refractivity: 41.1535 cm^3
• Polarizability: 16.207092 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%