4-Bromo-2-{[(5-bromo-3-methyl-2-pyridinyl)amino]methyl}benzenol - ≥90% , CAS No.298215-64-2

CAS: 298215-64-2 Cat. No.: B958910 Molecular Weight: 372.07 PubChem CID: 1224054

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CN=C1NCC2=C(C=CC(=C2)Br)O)Br
• IUPAC Name: 4-bromo-2-[[(5-bromo-3-methylpyridin-2-yl)amino]methyl]phenol
• InChIKey: OLLUNRPGAWJBQA-UHFFFAOYSA-N
• INCHI: 1S/C13H12Br2N2O/c1-8-4-11(15)7-17-13(8)16-6-9-5-10(14)2-3-12(9)18/h2-5,7,18H,6H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=CC(=CN=C1NCC2=C(C=CC(=C2)Br)O)Br
• PubChem CID: 1224054
• Molecular Weight: 372.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: P-bromophenols Secondary alkylarylamines Methylpyridines Bromobenzenes Aminopyridines and derivatives 1-hydroxy-2-unsubstituted benzenoids Imidolactams Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-benzylaminopyridine - 4-halophenol - 4-bromophenol - Aminopyridine - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Methylpyridine - Phenol - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Pyridine - Imidolactam - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine 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: 372.050 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 371.93 Da
• Monoisotopic Mass: 369.932 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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