3-(pyrrolidine-1-sulfonyl)pyridine

• ChemBase ID: 90569
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: N1(CCCC1)S(=O)(=O)c1cccnc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C9H12N2O2S/c12-14(13,11-6-1-2-7-11)9-4-3-5-10-8-9/h3-5,8H,1-2,6-7H2
• InChIKey: MXJUPPYEPZUGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)pyridine
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)pyridine
• Synonyms: 1-[(Pyridin-3-yl)sulphonyl]pyrrolidine; 3-[(Pyrrolidin-1-yl)sulphonyl]pyridine 98%; 3-(Pyrrolidin-1-ylsulfonyl)pyridine

Database IDs

• CAS Number: 26103-51-5
• MDL Number: MFCD09258659
• PubChem SID: 162077366
• PubChem CID: 13063498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21473883
• LogD (pH = 7.4): 0.21475357
• Log P: 0.21475376
• Molar Refractivity: 53.3934 cm^3
• Polarizability: 21.373304 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%