2-chloro-3-(pyrrolidine-1-sulfonyl)pyridine

• ChemBase ID: 75464
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: N1(CCCC1)S(=O)(=O)c1cccnc1Cl
• Canonical SMILES: Clc1ncccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H11ClN2O2S/c10-9-8(4-3-5-11-9)15(13,14)12-6-1-2-7-12/h3-5H,1-2,6-7H2
• InChIKey: BQNRIDNMAGXHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidine-1-sulfonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(pyrrolidine-1-sulfonyl)pyridine
• Synonyms: 2-Chloro-3-(pyrrolidin-1-ylsulfonyl)pyridine; 1-[(2-Chloropyridin-3-yl)sulphonyl]pyrrolidine; 2-Chloro-3-(pyrrolidin-1-ylsulphonyl)pyridine 97%

Database IDs

• CAS Number: 60597-70-8
• MDL Number: MFCD09475828
• PubChem SID: 162040382
• PubChem CID: 12286951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0389756
• LogD (pH = 7.4): 1.0389756
• Log P: 1.0389756
• Molar Refractivity: 59.2595 cm^3
• Polarizability: 23.389774 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%