3-(1-methyl-1H-pyrrol-2-yl)pyridine

• ChemBase ID: 175143
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1cncc(c1)c1cccn1C
• Canonical SMILES: Cn1cccc1c1cccnc1
• InChI: InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
• InChIKey: RYFOJXFXERAMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)pyridine
• IUPAC Traditional name: α-nicotyrine
• Synonyms: 3-(1-Methyl-1H-pyrrol-2-yl)pyridine; 3-(1-Methylpyrrol-2-yl)pyridine; Nicotyrine; 3,2'-Nicotyrine; NSC 127943; NSC 407276; β-Nicotyrine

Database IDs

• CAS Number: 487-19-4
• PubChem SID: 164231053
• PubChem CID: 10249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5864077
• LogD (pH = 7.4): 1.6258277
• Log P: 1.62636
• Molar Refractivity: 48.5703 cm^3
• Polarizability: 19.921307 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Clear Light Red-Brown Oil
• Boiling Point: 78-80°C/0/15mm

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Light, Air Sensitive

DETAILS

Toronto Research Chemicals - N445000

Nicotryrine is an alkaloid derived from the dehydrogenation of nicotine and its analog, nornicotine. An alkaloid occurring in cigaret smoke.

REFERENCES

• Swain, M.L., et al.: J. Am. Chem. Soc., 71, 1341 (1949)