Acridinium C2 NHS Ester - ≥97% , CAS No.177332-37-5

CAS: 177332-37-5 Cat. No.: A333170 Molecular Weight: 632.56

GRADE & PURITY ≥97%

Synonyms

Acridinium C2 N-hydroxysuccinimide ester | 9[[4-[3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]phenoxy]carbonyl]-10-methyl-acridinium, 1,1,1-trifluoromethanesulfonate | 4-(2-Succinimidyl-oxycarbonylethyl)-phenyl-10-acridinium-9-carboxylate Triflurormethyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Acridinium C2 NHS Ester can be used to label proteins and nucleic acids as the covalently bound acridinium NHS ester will chemiluminesce in the presence of hydrogen peroxide. Subsequently labeled proteins are useful for immunoassays.

Specifications

Synonyms

Acridinium C2 N-hydroxysuccinimide ester | 9[[4-[3-[(2, 5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]phenoxy]carbonyl]-10-methyl-acridinium, 1, 1, 1-trifluoromethanesulfonate | 4-(2-Succinimidyl-oxycarbonylethyl)-phenyl-10-acridinium-9-carboxylate Triflurormethyl

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770777
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770777
• Canonical Smiles: C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
• InChIKey: NFDRKKHKYOEOLR-UHFFFAOYSA-M
• INCHI: 1S/C28H23N2O6.CHF3O3S/c1-29-22-8-4-2-6-20(22)27(21-7-3-5-9-23(21)29)28(34)35-19-13-10-18(11-14-19)12-17-26(33)36-30-24(31)15-16-25(30)32;2-1(3,4)8(5,6)7/h2-11,13-14H,12,15-17H2,1H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=C(C=C4)CCC(=O)ON5C(=O)CCC5=O.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 632.56
• Reaxy-Rn: 50880677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50880677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: Phenol esters Pyridinecarboxylic acids Trifluoromethanesulfonates Phenoxy compounds Pyrrolidine-2-ones Pyridinium derivatives Dicarboximides Heteroaromatic compounds Methanesulfonates Organosulfonic acids Sulfonyls Lactams Carboxylic acid esters Trihalomethanes Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: Acridine - Phenol ester - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenoxy compound - Trifluoromethanesulfonate - Monocyclic benzene moiety - Pyridine - Pyridinium - Pyrrolidone - 2-pyrrolidone - Benzenoid - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Dicarboximide - Pyrrolidine - Methanesulfonate - Carboxylic acid ester - Lactam - Trihalomethane - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - Organosulfur compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
• 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

• Solubility: Soluble in DMSO (~25 mg/ml), methanol, DMF (~25 mg/ml), and 1:1 solution of DMSO: PBS (pH 7.2) (~1 1 mg/ml). Insoluble in water.
• Melt Point(°C): 230-232° C
• Molecular Weight: 632.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 632.108 Da
• Monoisotopic Mass: 632.108 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 958.000
• 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: 2

XLogP3