CAPSO - ≥99% , CAS No.73463-39-5

CAS: 73463-39-5 Cat. No.: C105213 Molecular Weight: 237.32 Beilstein Registry Number: 5939234 EC Number: 615-979-5

GRADE & PURITY ≥99%

Synonyms

CAPSO | 3-(cyclohexylamino)-2-hydroxypropane-1-sulonic acid | BBL023635 | CHEBI:183882 | DTXSID80994211 | Capso compound | 3-(cyclohexylamino)-2-hydroxy-1-propanesulphonic acid | 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy- | INEWUCPYEUEQTN-UHFF

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

useful pH range 8.9 - 10.3 pKa (25 °C) 9.6

Specifications

Synonyms

CAPSO | 3-(cyclohexylamino)-2-hydroxypropane-1-sulonic acid | BBL023635 | CHEBI:183882 | DTXSID80994211 | Capso compound | 3-(cyclohexylamino)-2-hydroxy-1-propanesulphonic acid | 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy- | INEWUCPYEUEQTN-UHFF

Specifications & Purity

≥99%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488192404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192404
• Canonical Smiles: C1CCC(CC1)NCC(CS(=O)(=O)O)O
• IUPAC Name: 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
• InChIKey: INEWUCPYEUEQTN-UHFFFAOYSA-N
• INCHI: 1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
• Isomeric SMILES: C1CCC(CC1)NCC(CS(=O)(=O)O)O
• WGK Germany: 3
• Molecular Weight: 237.32
• Beilstein: 5939234
• Reaxy-Rn: 5939234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5939234&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 Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - 1,2-aminoalcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Alcohol - Organosulfur compound - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: Soluble in water (10 g+ 90 ml).
• Sensitivity: Hygroscopic;Light and moisture sensitive;Air sensitive
• Melt Point(°C): 270-274°C
• Molecular Weight: 237.320 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 237.103 Da
• Monoisotopic Mass: 237.103 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1