1-(4-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid - ≥98% , CAS No.91348-51-5

CAS: 91348-51-5 Cat. No.: B188071 Peso molecular: 284.1 Número EC: 845-899-8

GRADE & PURITY ≥98%

Synonyms

1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid|91348-51-5|MFCD00448856|1-(4-bromophenyl)-5-oxo-3-pyrrolidinecarboxylic acid|Cambridge id 6730334|Oprea1_414128|MLS000062738|SCHEMBL2766820|1-(4-Bromo-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid|CHEMBL1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid | 91348-51-5 | MFCD00448856 | 1-(4-bromophenyl)-5-oxo-3-pyrrolidinecarboxylic acid | Cambridge id 6730334 | Oprea1_414128 | MLS000062738 | SCHEMBL2766820 | 1-(4-Bromo-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid | CHEMBL1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1C(CN(C1=O)C2=CC=C(C=C2)Br)C(=O)O
• IUPAC Name: 1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: MDFOXHGBFTXKQL-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)
• Isómeros SMILES: C1C(CN(C1=O)C2=CC=C(C=C2)Br)C(=O)O
• Peso molecular: 284.1
• Reaxy-Rn: 19161
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19161&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyrrolidine carboxylic acids Oxoprolines Bromobenzenes Pyrrolidine-2-ones Aryl bromides Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organobromides Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Oxoproline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Objetivos asociados (humanos)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 284.110 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 282.984 Da
• Monoisotopic Mass: 282.984 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 300.000
• 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