5-Bromo-2-hydroxypyridine - ≥98% , CAS No.13466-38-1

CAS: 13466-38-1 Cat. No.: B152104 Formule: C₅H₄BrNO Poids moléculaire: 174 Numéro CE: 629-311-5

QUALITÉ & PURETÉ ≥98%

Synonyms

STL557496 | AKOS000275940 | 2-hydroxy-5-bromo pyridine | 5-Bromo-2(1H)-pyridinone | 5-bromopyridin-2(1H)-one | DTXSID80344792 | HY-59165 | MLS000084659 | 2-pyridinol, 5-bromo- | HMS2367P10 | BCP23090 | 2~ethyl acetate | InChI=1/C14H22O/c1-13(2,3)10-14(4,5

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

It undergoes difluormethylation in the presence of sodium chlorodifluoroacetate (ClCF2COONa) and methyl cyanide.

Spécifications

Synonymes

STL557496 | AKOS000275940 | 2-hydroxy-5-bromo pyridine | 5-Bromo-2(1H)-pyridinone | 5-bromopyridin-2(1H)-one | DTXSID80344792 | HY-59165 | MLS000084659 | 2-pyridinol, 5-bromo- | HMS2367P10 | BCP23090 | 2~ethyl acetate | InChI=1/C14H22O/c1-13(2,3)10-14(4,5

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488190610

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190610

Sourires canoniques

C1=CC(=O)NC=C1Br

IUPAC Name

5-bromo-1H-pyridin-2-one

InChIKey

NDMZZQRNZFWMEZ-UHFFFAOYSA-N

INCHI

1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)

Isomères SMILES

C1=CC(=O)NC=C1Br

WGK Allemagne

3

CAS alternatif

49843-23-4

Poids moléculaire

174

Reaxy-Rn

3602086

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3602086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinones
• Alternative Parents: Dihydropyridines Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridine - Pyridinone - Aryl bromide - Aryl halide - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone.
• 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

Cibles associées (humaines)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 180 °C
• Poids moléculaire: 174.000 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 172.948 Da
• Monoisotopic Mass: 172.948 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 171.000
• 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