1-Benzyl-5-oxo-3-pyrrolidinecarbohydrazide - ≥95% , CAS No.368429-72-5

CAS: 368429-72-5 Cat. No.: B300182 Molecular Weight: 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

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

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NN
• Molecular Weight: 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
    • Class Pyrrolidines
      • Subclass Pyrrolidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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