sodium 1-benzyl-4-(methoxycarbonyl)-2,5-dihydro-1h-pyrrol-3-olate - ≥97%

Cat. No.: S175092

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(CN(C1)CC2=CC=CC=C2)[O-].[Na+]
• IUPAC Name: sodium;1-benzyl-4-methoxycarbonyl-2,5-dihydropyrrol-3-olate
• InChIKey: DANURJFIVGAKHQ-UHFFFAOYSA-M
• INCHI: 1S/C13H15NO3.Na/c1-17-13(16)11-8-14(9-12(11)15)7-10-5-3-2-4-6-10;/h2-6,15H,7-9H2,1H3;/q;+1/p-1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolines
      • Subclass Pyrroline carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolines
• Subclass: Pyrroline carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroline carboxylic acids
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Vinylogous acids Methyl esters Enoate esters Trialkylamines Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Pyrroline carboxylic acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic sodium salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organic salt - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrroline carboxylic acids. These are heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups.
• 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: 255.240 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 255.087 Da
• Monoisotopic Mass: 255.087 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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