1-Benzylpyrrolidine-2，5-dicarboxylic acid - ≥95% , CAS No.433933-93-8

CAS: 433933-93-8 Cat. No.: B709210 Peso molecular: 249.27 PubChem CID: 4465750

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(N(C1C(=O)O)CC2=CC=CC=C2)C(=O)O
• IUPAC Name: 1-benzylpyrrolidine-2,5-dicarboxylic acid
• InChIKey: QREMUNONTQIPQO-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO4/c15-12(16)10-6-7-11(13(17)18)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)(H,17,18)
• Isómeros SMILES: C1CC(N(C1C(=O)O)CC2=CC=CC=C2)C(=O)O
• PubChem CID: 4465750
• Peso molecular: 249.27

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 Proline and derivatives

• 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: Proline and derivatives
• Alternative Parents: Alpha amino acids Pyrrolidine carboxylic acids Phenylmethylamines Benzylamines Aralkylamines N-alkylpyrrolidines Dicarboxylic acids and derivatives Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid - Benzylamine - Phenylmethylamine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Amino acid - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 249.260 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.1 Da
• Monoisotopic Mass: 249.1 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1