2-chloro-5-(pyrrolidine-1-sulfonyl)pyridine

• ChemBase ID: 232112
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H11ClN2O2S/c10-9-4-3-8(7-11-9)15(13,14)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: HBZKJCDPAUHBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyrrolidine-1-sulfonyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(pyrrolidine-1-sulfonyl)pyridine
• Synonyms: 2-Chloro-5-(pyrrolidine-1-sulfonyl)-pyridine

Database IDs

• CAS Number: 64614-51-3
• MDL Number: MFCD03988229
• PubChem SID: 164288022
• PubChem CID: 2433223

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: 23.367886 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%