(4-Bromo-3-methylphenylcarbonyl)pyrrolidine - ≥97% , CAS No.149105-15-7

CAS: 149105-15-7 Cat. No.: B181612 Peso molecular: 268.2

GRADE & PURITY ≥97%

Synonyms

DTXSID50596887 | (4-bromo-3-methyl-phenyl)-pyrrolidin-1-yl-methanone | (4-bromo-3-methylphenyl)-pyrrolidin-1-ylmethanone | MFCD09972125 | E90326 | Methanone, (4-bromo-3-methylphenyl)-1-pyrrolidinyl- | BS-21501 | ZFA10515 | SCHEMBL848798 | (4-Bromo-3-methy

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID50596887 | (4-bromo-3-methyl-phenyl)-pyrrolidin-1-yl-methanone | (4-bromo-3-methylphenyl)-pyrrolidin-1-ylmethanone | MFCD09972125 | E90326 | Methanone, (4-bromo-3-methylphenyl)-1-pyrrolidinyl- | BS-21501 | ZFA10515 | SCHEMBL848798 | (4-Bromo-3-methy

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)C(=O)N2CCCC2)Br
• IUPAC Name: (4-bromo-3-methylphenyl)-pyrrolidin-1-ylmethanone
• InChIKey: RCAQDBSEMTZVRD-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO/c1-9-8-10(4-5-11(9)13)12(15)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)N2CCCC2)Br
• Peso molecular: 268.2
• Reaxy-Rn: 22342430
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22342430&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 m-Toluamides
            • Level7 N,N-dialkyl-m-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - m-Toluamides
• Direct Parent: N,N-dialkyl-m-toluamides
• Alternative Parents: 4-halobenzoic acids and derivatives Benzamides N-acylpyrrolidines Benzoyl derivatives Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-dialkyl-m-toluamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - N-acylpyrrolidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 268.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 267.026 Da
• Monoisotopic Mass: 267.026 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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: 1