4-HYDROXY-2,2':6',2''-TERPYRIDINE - ≥97% , CAS No.101003-65-0

CAS: 101003-65-0 Cat. No.: B300163 Formula: C₅H₁₁N₃O Molecular Weight: 249.27

GRADE & PURITY ≥97%

Synonyms

J-005568 | Q-201801 | [2,2':6',2''-Terpyridin]-4'(1'H)-one | 1'H-[2,2';6',2'']terpyridin-4'-on | E10303 | YSWG025 | MFCD06796976 | YSWG797 | 1'H-[2,2',6',2'']Terpyridin-4'-one | AS-62574 | 2,6-Bis(2-pyridyl)-4(1H)-pyridone | MFCD01321386 | 1'H-[2,2';6',2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-005568 | Q-201801 | [2,2':6',2''-Terpyridin]-4'(1'H)-one | 1'H-[2,2';6',2'']terpyridin-4'-on | E10303 | YSWG025 | MFCD06796976 | YSWG797 | 1'H-[2,2',6',2'']Terpyridin-4'-one | AS-62574 | 2,6-Bis(2-pyridyl)-4(1H)-pyridone | MFCD01321386 | 1'H-[2,2';6',2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=NC(=C1)C2=CC(=O)C=C(N2)C3=CC=CC=N3
• IUPAC Name: 2,6-dipyridin-2-yl-1H-pyridin-4-one
• InChIKey: HRORSVNZQWCZTD-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O/c19-11-9-14(12-5-1-3-7-16-12)18-15(10-11)13-6-2-4-8-17-13/h1-10H,(H,18,19)
• Isomeric SMILES: C1=CC=NC(=C1)C2=CC(=O)C=C(N2)C3=CC=CC=N3
• Molecular Weight: 249.27
• Reaxy-Rn: 3612982
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3612982&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Dihydropyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyridine - Dihydropyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Cyclic ketone - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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

Associated Targets(Human)

CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)

Discover Target: CCR1

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

CCR5 Tclin C-C chemokine receptor type 5 (5640 Activities)

Discover Target: CCR5

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 249.270 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.09 Da
• Monoisotopic Mass: 249.09 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 378.000
• 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