3-(1H-pyrrol-1-yl)pyridine

• ChemBase ID: 80967
• Molecular Formular: C9H8N2
• Molecular Mass: 144.17322
• Monoisotopic Mass: 144.06874827
• SMILES: n1(c2cccnc2)cccc1
• Canonical SMILES: c1ccc(cn1)n1cccc1
• InChI: InChI=1S/C9H8N2/c1-2-7-11(6-1)9-4-3-5-10-8-9/h1-8H
• InChIKey: SPFWVEKHAJYTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)pyridine
• IUPAC Traditional name: 3-(pyrrol-1-yl)pyridine
• Synonyms: N(3-PYRIDYL)PYRROLE; 3-(1H-pyrrol-1-yl)pyridine

Database IDs

• CAS Number: 72692-99-0
• MDL Number: MFCD00050084
• PubChem SID: 162068086
• PubChem CID: 736556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0428292
• LogD (pH = 7.4): 1.2463707
• Log P: 1.2499
• Molar Refractivity: 53.6535 cm^3
• Polarizability: 17.456501 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05221519

MP Biomedicals Rare Chemical collection