1-(3-sulfonatopropyl)pyridin-1-ium

• ChemBase ID: 106022
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: [O-]S(=O)(=O)CCC[n+]1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)CCC[n+]1ccccc1
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: REEBJQTUIJTGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-sulfonatopropyl)pyridin-1-ium
• IUPAC Traditional name: 1-(3-sulfonatopropyl)pyridin-1-ium
• Synonyms: NDSB 201; 1-(3-Sulfopropyl)pyridinium betain; 3-(1-Pyridinio)-1-propanesulfonate; 3-(1-Pyridinio)-1-propanesulfonate solution; Additive Screening Solution 36/Fluka kit no 78374; 3-(1-Pyridinio)-1-propanesulfonate 2 M solution; 3-(Pyridin-1-ium-1-yl)propane-1-sulfonate; 3-[1-Pyridino]-1-propane Sulfonate; NDSB-201; PPS; 3-(1-Pyridinio)-1-propanesulfonate inner salt; 1-(3-Sulfopropyl)pyridinium hydroxide inner salt; 1-(3-Sulfopropyl)pyridinium Betaine; 1-Pyridiniumpropane-3-sulfonate; 3-(1-Pyridinio)-1-propanesulfonate; N-Propylpyridinesulfonic Acid Betaine; 1-(3-Sulfopropyl)pyridinium Inner Salt; 1-(3-磺丙基)吡啶内鎓盐; 丙烷磺酸吡啶盐; 3-(1-吡啶基)-1-丙磺酸盐 内盐; 丙烷磺酸吡啶盐 内盐

Database IDs

• CAS Number: 15471-17-7
• EC Number: 231-791-2; 239-491-3
• MDL Number: MFCD00064468
• Beilstein Number: 1621867
• PubChem SID: 24888047; 24855148; 24846871; 162087652
• PubChem CID: 84929

CALCULATED PROPERTIES

• Acid pKa: -1.6493108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.2839427
• LogD (pH = 7.4): -5.283943
• Log P: -4.1075444
• Molar Refractivity: 48.4865 cm^3
• Polarizability: 19.742588 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 273-275°C; 280 °C (dec.)(lit.); 280°C (dec)
• Flash Point: 160 °C; 320 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (N); 95+%; 97%; 98%
• Description: zwitterionic
• Empirical Formula (Hill Notation): C8H11NO3S

DETAILS

MP Biomedicals - 02195944

Purity: >97%
Non-detergent sulfobetaine used for solubilizing membrane and nuclear proteins.

Sigma Aldrich - 82804

Packaging
50, 250 g in poly bottle

Toronto Research Chemicals - S699100

A non detergent sulfobetaine used as a mild solubilizing and stabilizing agent for halophilic malate dehydrogenase, halophilic elongation factor Tu (hTu), pig heart malate dehydrogenase, chicken egg white lysozyme and E. coli beta-galactosidase. Preserve

REFERENCES

• Vuillard, L., et al.: Anal. Biochem., 230, 290 (1995)
• Vuillard, L., et al.: FEBS Lett., 353, 294 (1995)
• Vuillard, L., et al.: Biochem. J., 305, 337 (1995)
• Goldberg, M.E., et al.: Folding & Design, 1, 21 (1996).