5-(pyrrolidine-1-sulfonyl)pyridin-2-ol

• ChemBase ID: 238305
• Molecular Formular: C9H12N2O3S
• Molecular Mass: 228.26818
• Monoisotopic Mass: 228.05686325
• SMILES: S(=O)(=O)(c1cnc(cc1)O)N1CCCC1
• Canonical SMILES: Oc1ccc(cn1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H12N2O3S/c12-9-4-3-8(7-10-9)15(13,14)11-5-1-2-6-11/h3-4,7H,1-2,5-6H2,(H,10,12)
• InChIKey: QOYWWWXFIYKITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidine-1-sulfonyl)pyridin-2-ol
• IUPAC Traditional name: 5-(pyrrolidine-1-sulfonyl)pyridin-2-ol
• Synonyms: 5-(pyrrolidin-1-ylsulfonyl)pyridin-2-ol

Database IDs

• MDL Number: MFCD06307945
• PubChem SID: 164294215
• PubChem CID: 3837315

CALCULATED PROPERTIES

• Acid pKa: 10.13468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.505636
• LogD (pH = 7.4): 0.5048576
• Log P: 0.505646
• Molar Refractivity: 55.6878 cm^3
• Polarizability: 22.028122 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%