5-ethyl-2-(4-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 799128
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: n1c(ccc(c1)CC)C1NCC(C1)C
• Canonical SMILES: CCc1ccc(nc1)C1NCC(C1)C
• InChI: InChI=1S/C12H18N2/c1-3-10-4-5-11(14-8-10)12-6-9(2)7-13-12/h4-5,8-9,12-13H,3,6-7H2,1-2H3
• InChIKey: BENFGOOFVKSYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(4-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 5-ethyl-2-(4-methylpyrrolidin-2-yl)pyridine
• Synonyms: 5-ethyl-2-(4-methylpyrrolidin-2-yl)pyridine

Database IDs

• CAS Number: 603089-94-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8526765
• LogD (pH = 7.4): 0.14949274
• Log P: 2.3361108
• Molar Refractivity: 58.027 cm^3
• Polarizability: 23.06251 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%