5-Bromo-1-(4-methylbenzyl)-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde , CAS No.952183-73-2

CAS: 952183-73-2 Cat. No.: B1320483 Molecular Weight: 306.16 PubChem CID: 24213847

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CN2C=C(C=C(C2=O)Br)C=O
• IUPAC Name: 5-bromo-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carbaldehyde
• InChIKey: INPBOLWUAJEPLC-UHFFFAOYSA-N
• INCHI: 1S/C14H12BrNO2/c1-10-2-4-11(5-3-10)7-16-8-12(9-17)6-13(15)14(16)18/h2-6,8-9H,7H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CN2C=C(C=C(C2=O)Br)C=O
• PubChem CID: 24213847
• Molecular Weight: 306.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridine carboxaldehydes
• Alternative Parents: Toluenes Pyridinones Dihydropyridines Aryl-aldehydes Aryl bromides Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-pyridine carboxaldehyde - Dihydropyridine - Pyridinone - Toluene - Aryl-aldehyde - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
• 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: 306.150 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 305.005 Da
• Monoisotopic Mass: 305.005 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 406.000
• 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