D-Alanine benzyl ester p-toluenesulfonate salt - ≥98% , CAS No.41036-32-2

CAS: 41036-32-2 Cat. No.: A117193 Peso molecular: 351.42 Beilstein Registry Number: 6(4)2501 Número EC: 255-185-2

GRADE & PURITY ≥98%

Synonyms

(R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate | EN300-268019 | Maybridge1_002479 | SCHEMBL719791 | D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate | AM81488 | D-Alanine benzyl ester tosylate | Benzyl D-alaninate 4-methylbenzenesulfonate (1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(R)-Benzyl 2-aminopropanoate 4-methylbenzenesulfonate | EN300-268019 | Maybridge1_002479 | SCHEMBL719791 | D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate | AM81488 | D-Alanine benzyl ester tosylate | Benzyl D-alaninate 4-methylbenzenesulfonate (1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194063
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)O.CC(C(=O)OCC1=CC=CC=C1)N
• IUPAC Name: benzyl (2R)-2-aminopropanoate;4-methylbenzenesulfonic acid
• InChIKey: NWOPHJSSBMABBD-DDWIOCJRSA-N
• INCHI: 1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C(=O)OCC1=CC=CC=C1)N
• WGK Alemania: 3
• Peso molecular: 351.42
• Beilstein: 6(4)2501
• Reaxy-Rn: 4117068
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4117068&ln=

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: Alanine and derivatives Benzyloxycarbonyls Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic 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

• Solubilidad: Soluble in Methanol
• Rotación específica [α]: 5 ° (C=3, MeOH)
• Punto de fusión (°C): 115°C
• Peso molecular: 351.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 351.114 Da
• Monoisotopic Mass: 351.114 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 371.000
• 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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