1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.856437-22-4

CAS: 856437-22-4 Cat. No.: D342794 Peso molecular: 200.23 Número EC: 855-712-1

GRADE & PURITY ≥97%

Synonyms

1-(2-Dimethylamino-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid | 1-(2-Dimethylaminoethyl)-5-oxo-pyrrolidine-3-carboxylic acid | MFCD06589779 | F1994-0010 | MLS000068064 | AKOS016040997 | AKOS000146480 | FT-0718104 | BS-36140 | EN300-51735 | YLZBIUIUXVYRRQ-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

1-(2-Dimethylamino-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid | 1-(2-Dimethylaminoethyl)-5-oxo-pyrrolidine-3-carboxylic acid | MFCD06589779 | F1994-0010 | MLS000068064 | AKOS016040997 | AKOS000146480 | FT-0718104 | BS-36140 | EN300-51735 | YLZBIUIUXVYRRQ-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCN1CC(CC1=O)C(=O)O
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: YLZBIUIUXVYRRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H16N2O3/c1-10(2)3-4-11-6-7(9(13)14)5-8(11)12/h7H,3-6H2,1-2H3,(H,13,14)
• Isómeros SMILES: CN(C)CCN1CC(CC1=O)C(=O)O
• Peso molecular: 200.23
• Reaxy-Rn: 14332325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14332325&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - N-alkylpyrrolidine - 2-pyrrolidone - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: n20D1.52 (Predicted)
• Punto de ebullición (°C): ~384.8° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 248.24° C (Predicted)
• Peso molecular: 200.230 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.116 Da
• Monoisotopic Mass: 200.116 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1