(R)-alpha-(5-bromo-2-thiophenylmethyl)-proline-HCl - ≥98% , CAS No.1049729-23-8

CAS: 1049729-23-8 Cat. No.: R1233338 Peso molecular: 326.64

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C[C@@](NC1)(CC2=CC=C(S2)Br)C(=O)O.Cl
• IUPAC Name: (2R)-2-[(5-bromothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
• InChIKey: XUJKCYUPEIQPAK-HNCPQSOCSA-N
• INCHI: 1S/C10H12BrNO2S.ClH/c11-8-3-2-7(15-8)6-10(9(13)14)4-1-5-12-10;/h2-3,12H,1,4-6H2,(H,13,14);1H/t10-;/m1./s1
• Peso molecular: 326.64

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 acids
              • Level8 L-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: D-alpha-amino acids Pyrrolidine carboxylic acids 2,5-disubstituted thiophenes Aralkylamines Aryl bromides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylamines Carbonyl compounds Organobromides Organic oxides Hydrochlorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - D-alpha-amino acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - 2,5-disubstituted thiophene - Aralkylamine - Aryl bromide - Aryl halide - Pyrrolidine - Heteroaromatic compound - Thiophene - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Hydrochloride - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

• Peso molecular: 326.640 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 324.954 Da
• Monoisotopic Mass: 324.954 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 264.000
• 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

XLogP3