3-(Benzyldimethylammonio)propanesulfonate - ≥99% , CAS No.81239-45-4

CAS: 81239-45-4 Cat. No.: D136781 Molecular Weight: 257.35 Beilstein Registry Number: 9194882

GRADE & PURITY ≥99%

Synonyms

3-(N-Phenylmethyl-N,N-dimethylammonio)propanesulfonate | PDA | NDSB 256

Storage

Room temperature

Shipped In

Normal

Overview

NDSB-256 is a nondetergent sulfobetaines class member. Unlike CHAPS and other zwittergents, NDSBs are nondenaturing even at 1 M concentrations. NDSBs have been used to improve the efficiency of solubilization of membrane proteins, to isolate nuclear proteins, to chromatographically purify halophilic proteins in low ionic strength buffers, and to crystallize proteins. They are zwitterionic over a wide pH range and do not absorb near UV range significantly. Reported to prevent protein aggregation and facilitate the renaturation of chemically and thermally denatured proteins. NDSBs can be easily removed by dialysis. At 1 M, NDSB-256 will restore 30% of the enzymatic activity of denatured egg white lysozyme; at 800 mM it will restore 16% of the enzymatic activity of denatured β-galactosidase.A nondetergent sulfobetaines class member.

Specifications

Synonyms

3-(N-Phenylmethyl-N, N-dimethylammonio)propanesulfonate | PDA | NDSB 256

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Zwitterionic non-detergent sulfobetaine. Used to extract, solubilise and crystallise proteins. Prevents protein aggregation and promotes renaturation of denatured proteins.

Storage

Room temperature

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504763000
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763000
• Canonical Smiles: C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1
• IUPAC Name: 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate
• InChIKey: MEJASPJNLSQOAG-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
• Isomeric SMILES: C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 257.35
• Beilstein: 9194882
• Reaxy-Rn: 9194882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9194882&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Tetraalkylammonium salts Sulfonyls Organosulfonic acids Alkanesulfonic acids Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Tetraalkylammonium salt - Organonitrogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Amine - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 257.350 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.109 Da
• Monoisotopic Mass: 257.109 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1