(5-Bromo-3-pyridinyl)(piperazino)methanone - ≥95% , CAS No.1017782-91-0

CAS: 1017782-91-0 Cat. No.: B1345076 Molecular Weight: 270.14 PubChem CID: 25918922

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C(=O)C2=CC(=CN=C2)Br
• IUPAC Name: (5-bromopyridin-3-yl)-piperazin-1-ylmethanone
• InChIKey: LRCQANGFZMRSDK-UHFFFAOYSA-N
• INCHI: 1S/C10H12BrN3O/c11-9-5-8(6-13-7-9)10(15)14-3-1-12-2-4-14/h5-7,12H,1-4H2
• Isomeric SMILES: C1CN(CCN1)C(=O)C2=CC(=CN=C2)Br
• PubChem CID: 25918922
• Molecular Weight: 270.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids and derivatives
• Alternative Parents: Piperazines Aryl bromides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid or derivatives - Aryl bromide - Aryl halide - 1,4-diazinane - Piperazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
• 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

• Melt Point(°C): 79-80°
• Molecular Weight: 270.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 269.016 Da
• Monoisotopic Mass: 269.016 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 231.000
• 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