(R)-(+)-Tetrahydro-3-furylamine p-toluenesulfonate salt - ≥99% , CAS No.111769-27-8

CAS: 111769-27-8 Cat. No.: R465731 Molecular Weight: 259.33 EC Number: 695-209-2

GRADE & PURITY ≥99%

Synonyms

MFCD00040622 | (R)-tetrahydrofuran-3-aminium 4-methylbenzenesulfonate | J-502097 | (R)-(+)-Tetrahydro-3-furylamine p-toluenesulfonate salt, >=99.0% (T) | BZXPLADBSZWDIH-FZSMXKCYSA-N | (R)-(+)-3-AMINOTETRAHYDROFURAN TOLUENE-4-SULFONATE | AC-3495 | DTXSID80

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD00040622 | (R)-tetrahydrofuran-3-aminium 4-methylbenzenesulfonate | J-502097 | (R)-(+)-Tetrahydro-3-furylamine p-toluenesulfonate salt, >=99.0% (T) | BZXPLADBSZWDIH-FZSMXKCYSA-N | (R)-(+)-3-AMINOTETRAHYDROFURAN TOLUENE-4-SULFONATE | AC-3495 | DTXSID80

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Note

Chiral amine; amidation with amino acids

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504767601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767601
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1COCC1N
• IUPAC Name: 4-methylbenzenesulfonic acid;(3R)-oxolan-3-amine
• InChIKey: BZXPLADBSZWDIH-FZSMXKCYSA-N
• INCHI: 1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;5-4-1-2-6-3-4/h2-5H,1H3,(H,8,9,10);4H,1-3,5H2/t;4-/m.1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1COC[C@@H]1N
• Molecular Weight: 259.33
• Reaxy-Rn: 14473675
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14473675&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Oxolanes Organosulfonic acids Oxacyclic compounds Dialkyl ethers Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Oxolane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Primary amine - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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
• Specific Rotation[α]: [α]20/D +4.5±0.5°, c = 3% in methanol
• Melt Point(°C): 139-141 °C
• Molecular Weight: 259.320 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 259.088 Da
• Monoisotopic Mass: 259.088 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

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