2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

• ChemBase ID: 290414
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1(Cc2ccc[nH]2)ccc[nH]1
• Canonical SMILES: c1ccc([nH]1)Cc1ccc[nH]1
• InChI: InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2
• InChIKey: PBTPREHATAFBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole; 2-[(1H-pyrrol-2-yl)methyl]-1H-pyrrole
• IUPAC Traditional name: dipyrromethane
• Synonyms: Di(1H-pyrrol-2-yl)methane; 2-(1H-PYRROL-2-YLMETHYL)-1H-PYRROLE

Database IDs

• CAS Number: 21211-65-4
• PubChem SID: 180675945
• PubChem CID: 140814

CALCULATED PROPERTIES

• Acid pKa: 17.184692
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.6802014
• LogD (pH = 7.4): 1.6802014
• Log P: 1.6802014
• Molar Refractivity: 45.3322 cm^3
• Polarizability: 17.11018 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%