5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)pyridine

• ChemBase ID: 62934
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: S(=O)(=O)(N1C(c2ncc(cc2)Br)CCC1)C
• Canonical SMILES: Brc1ccc(nc1)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C10H13BrN2O2S/c1-16(14,15)13-6-2-3-10(13)9-5-4-8(11)7-12-9/h4-5,7,10H,2-3,6H2,1H3
• InChIKey: GHLJPWVOLCJVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(1-methanesulfonylpyrrolidin-2-yl)pyridine
• Synonyms: 5-Bromo-2-(1-methanesulfonyl-pyrrolidin-2-yl)-pyridine

Database IDs

• MDL Number: MFCD21606186
• PubChem SID: 162028673
• PubChem CID: 66509233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88660693
• LogD (pH = 7.4): 0.88687813
• Log P: 0.8868816
• Molar Refractivity: 64.7029 cm^3
• Polarizability: 26.14134 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false