1-Bencil-5-oxo-3-pirrolidinecarbohidrazida - ≥95% , CAS No.368429-72-5

CAS: 368429-72-5 Cat. No.: B300182 Peso molecular: 233.27

GRADE & PURITY ≥95%

Synonyms

6H-041 | AM20040299 | SB86135 | AKOS000319527 | SCHEMBL14966487 | 1-benzyl-5-oxo-3-pyrrolidinecarbohydrazide, AldrichCPR | A12461 | J-504310 | 1-benzyl-5-oxopyrrolidine-3-carbohydrazide | MFCD03001212 | STL068777 | Oprea1_377978 | 1-benzyl-5-oxo-3-pyrroli

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6H-041 | AM20040299 | SB86135 | AKOS000319527 | SCHEMBL14966487 | 1-benzyl-5-oxo-3-pyrrolidinecarbohydrazide, AldrichCPR | A12461 | J-504310 | 1-benzyl-5-oxopyrrolidine-3-carbohydrazide | MFCD03001212 | STL068777 | Oprea1_377978 | 1-benzyl-5-oxo-3-pyrroli

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN
• IUPAC Name: 1-benzyl-5-oxopyrrolidine-3-carbohydrazide
• InChIKey: XHZSIPQGQQCXRH-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O2/c13-14-12(17)10-6-11(16)15(8-10)7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)
• Isómeros SMILES: C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN
• Peso molecular: 233.27
• Reaxy-Rn: 8911554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8911554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidine carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidinecarboxamides
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Lactams Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrolidine-3-carboxamide - Monocyclic benzene moiety - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid hydrazide - Lactam - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidinecarboxamides. These are pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. 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

Propiedades químicas y físicas

• Peso molecular: 233.270 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.116 Da
• Monoisotopic Mass: 233.116 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 17
• 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