2-chloro-4-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine

• ChemBase ID: 62068
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: S(=O)(=O)(N1C(CCc2cc(ncc2)Cl)CCC1)C
• Canonical SMILES: Clc1nccc(c1)CCC1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-18(16,17)15-8-2-3-11(15)5-4-10-6-7-14-12(13)9-10/h6-7,9,11H,2-5,8H2,1H3
• InChIKey: WYGDNQPYLFKQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine
• IUPAC Traditional name: 2-chloro-4-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine
• Synonyms: 2-Chloro-4-[2-(1-methanesulfonyl-pyrrolidin-2-yl)-ethyl]-pyridine

Database IDs

• MDL Number: MFCD19691635
• PubChem SID: 162027807
• PubChem CID: 66510077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4419038
• LogD (pH = 7.4): 1.4419193
• Log P: 1.4419196
• Molar Refractivity: 72.7493 cm^3
• Polarizability: 28.877268 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false