2-(3,4-dihydro-2H-pyrrol-5-yl)-1H-pyrrole

• ChemBase ID: 44774
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: c1(C2=NCCC2)[nH]ccc1
• Canonical SMILES: C1CN=C(C1)c1ccc[nH]1
• InChI: InChI=1S/C8H10N2/c1-3-7(9-5-1)8-4-2-6-10-8/h1,3,5,9H,2,4,6H2
• InChIKey: DTZKPTFBAXPYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-pyrrol-5-yl)-1H-pyrrole
• IUPAC Traditional name: 2-(4,5-dihydro-3H-pyrrol-2-yl)-1H-pyrrole
• Synonyms: 2-(3,4-Dihydro-2H-pyrrol-5-yl)-1H-pyrrole; 2-(3,4-Dihydro-2H-pyrrol-5-yl)-1H-pyrrole; 3,4-Dihydro-5-(1H-pyrrol-2-yl)-2H-pyrrole; 4',5'-Dihydro-1H,3'H-2,2'-bipyrrole

Database IDs

• CAS Number: 10087-65-7
• MDL Number: MFCD00030437
• PubChem SID: 162049537
• PubChem CID: 5357779

CALCULATED PROPERTIES

• Acid pKa: 15.777237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3432089
• LogD (pH = 7.4): 0.89264137
• Log P: 0.9941191
• Molar Refractivity: 40.9462 cm^3
• Polarizability: 15.392816 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%