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

• ChemBase ID: 80998
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(cccc1)Cc1ccccn1
• Canonical SMILES: c1ccc(nc1)Cn1cccc1
• InChI: InChI=1S/C10H10N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h1-8H,9H2
• InChIKey: YFGRUERUDFISJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-(pyrrol-1-ylmethyl)pyridine
• Synonyms: 2-((1H-pyrrol-1-yl)methyl)pyridine; 2-(1H-Pyrrol-1-ylmethyl)pyridine

Database IDs

• CAS Number: 78210-51-2
• MDL Number: MFCD00052628
• PubChem SID: 162068117
• PubChem CID: 736206

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7464583
• LogD (pH = 7.4): 1.8633451
• Log P: 1.8650786
• Molar Refractivity: 47.647 cm^3
• Polarizability: 18.508617 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/0.5mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%