(S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt - ≥97% , CAS No.77497-97-3

CAS: 77497-97-3 Cat. No.: T128581 Peso molecular: 439.52 Número EC: 406-960-0 PubChem CID: 12766750

GRADE & PURITY ≥97%

Synonyms

(s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester tosylate | Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinoline-carboxylate p-toluenesulfonic acid salt | Benzyl (S)-(-)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt

Storage

Room temperature

Shipped In

Normal

Descripción general

Used to prepare a novel class of antifungal agents

Specifications

Sinónimos

(s)-1, 2, 3, 4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester tosylate | Benzyl (S)-(-)-1, 2, 3, 4-tetrahydro-3-isoquinoline-carboxylate p-toluenesulfonic acid salt | Benzyl (S)-(-)-1, 2, 3, 4-tetrahydro-3-isoquinolinecarboxylate p-toluenesulfonic acid salt

Especificaciones y pureza

≥97%

Mecanismos bioquímicos y fisiológicos

用于制备新型抗真菌剂

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504767229
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767229
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;4-methylbenzenesulfonic acid
• InChIKey: PSMBIFNNFMRIMV-NTISSMGPSA-N
• INCHI: 1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
• WGK Alemania: 2
• PubChem CID: 12766750
• Peso molecular: 439.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Tetrahydroisoquinolines Benzyloxycarbonyls 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Aralkylamines Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - P-methylbenzenesulfonate - Benzyloxycarbonyl - Tetrahydroisoquinoline - Tosyl compound - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 145-150°C
• Peso molecular: 439.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 439.145 Da
• Monoisotopic Mass: 439.145 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 531.000
• 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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