CHES - UltraBio™, ≥99.5%(T) , CAS No.103-47-9

CAS: 103-47-9 Cat. No.: C755564 Molecular Weight: 207.29 Beilstein Registry Number: 2967601 EC Number: 203-115-6

GRADE & PURITY UltraBio™, ≥99.5%(T)

Storage

Room temperature

Shipped In

Normal

Overview

Cyclohexylaminoethanesulfonic acid (CHES) is a buffering agent. Its structure contains a hydrophilic taurine (2-aminoethanesulfonic acid) moiety and a hydrophobic cyclohexyl group. CHES binds to the active site of several enzymes and inhibits substrate binding and enzymatic activity. Therefore, CHES may be used as a scaffold for new drug development for regulating enzyme activity.

Application:

2-(Cyclohexylamino)ethanesulfonic acid (CHES) has been used in the preparation of dimethyl trisulfide- polysorbate 80 (DMTS-PS80) formulation.

Specifications

Specifications & Purity

UltraBio™, ≥99.5%(T)

Useful PH Range

8.6-10.0

Storage

Room temperature

Shipped In

Normal

Grade

UltraBio™

Purity

≥99.5%(T)

Names and Identifiers

• PH: 3.0-5.0 (25 °C, 0.5 M in H 2 O)
• Canonical Smiles: C1CCC(CC1)NCCS(=O)(=O)O
• IUPAC Name: 2-(cyclohexylamino)ethanesulfonic acid
• InChIKey: MKWKNSIESPFAQN-UHFFFAOYSA-N
• INCHI: 1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
• Isomeric SMILES: C1CCC(CC1)NCCS(=O)(=O)O
• WGK Germany: 3
• Molecular Weight: 207.29
• Beilstein: 2967601
• Reaxy-Rn: 2967601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2967601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Cyclohexylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Cyclohexylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylamines
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
• 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: H 2 O: 0.5 M at 20 °C, clear, colorless
• Melt Point(°C): >300℃
• Molecular Weight: 207.290 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.093 Da
• Monoisotopic Mass: 207.093 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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

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