N-(pyrrolidin-3-yl)methanesulfonamide hydrochloride

• ChemBase ID: 275987
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S(=O)(=O)(NC1CCNC1)C.Cl
• Canonical SMILES: CS(=O)(=O)NC1CNCC1.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-5-2-3-6-4-5;/h5-7H,2-4H2,1H3;1H
• InChIKey: XGRUMZMLFKHAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrrolidin-3-yl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(pyrrolidin-3-yl)methanesulfonamide hydrochloride
• Synonyms: N-(pyrrolidin-3-yl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD19381997
• PubChem SID: 164331897
• PubChem CID: 54593949

CALCULATED PROPERTIES

• Acid pKa: 11.431363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.932205
• LogD (pH = 7.4): -4.058976
• Log P: -1.9755781
• Molar Refractivity: 38.2546 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%