CAS 128143-88-4 2,6-Bis(2-pyridyl)-4(1H)-pyridone (HCID 619353)

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Basic information

CAS: 128143-88-4
Standard SMILES: O=c1cc(-c2ccccn2)[nH]c(-c2ccccn2)c1
InChIKey: HRORSVNZQWCZTD-UHFFFAOYSA-N
Molecular formula: C15H11N3O
Average molar mass: 249.27 g/mol
Monoisotopic mass: 249.09021198

Names & identifiers

Preferred name: 2,6-Bis(2-pyridyl)-4(1H)-pyridone
IUPAC: 2,6-dipyridin-2-yl-1H-pyridin-4-one
English name: 2,6-BIS(2-PYRIDYL)-4(1H)-PYRIDONE
Molecular formula: C15H11N3O
Molecular weight: 249.27

Names & synonyms

128143-88-42,6-Bis(2-pyridyl)-4(1H)-pyridoneRefChem:445204626-145-5101003-65-0[2,2':6',2''-Terpyridin]-4'-ol[2,2':6',2''-Terpyridin]-4'(1'H)-one4'-HYDROXY-2,2':6',2''-TERPYRIDINEMFCD013213862,6-dipyridin-2-yl-1H-pyridin-4-one[2,2,6,2-terpyridin]-4(1H)-one6-(PYRIDIN-2-YL)-[2,2'-BIPYRIDIN]-4-OL

Show more names

DK73161'H-[2,2'6',2'']Terpyridin-4'-one2,6-Bis(pyridin-2-yl)-4-pyridone2,6-Di(2-pyridyl)-4(1H)-pyridone2,6-Bis(2-pyridine)-4(1H)-pyridone2,2':6',2''-Terpyridin]-4'(1'H)-one2,6-Bis(2-pyridyl)-4(1H)-pyridone 97%

YSWG025YSWG797CHEMBL22058041'H-[2,2',6',2'']Terpyridin-4'-oneMFCD067969764/'-HYDROXY-2,2/':6/',2/'/'-TERPYRIDINE6-(pyridin-2-yl)-1,4-dihydro-[2,2'-bipyridin]-4-oneAS-62574

Database identifiers

CAS: 128143-88-4
PubChem CID: 619353

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 54.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 378

Physicochemical properties

Melting point: 168 · 168-170 °C(lit.)
Boiling point: 505.5 · 505.5±50.0 °C(Predicted)
Density: 1.269 · 1.269±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: -0.16 · -0.16±0.69(Predicted)
color: White to Orange to Green
InChI: 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)
InChIKey: HRORSVNZQWCZTD-UHFFFAOYSA-N
SMILES: C1(C2NC(C3=NC=CC=C3)=CC(=O)C=2)=NC=CC=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Applications · 2 items

Description2,6-Bis(2-pyridyl)-4(1H)-pyridone belongs to heterocyclic derivatives and can be used as pharmaceutical intermediates.

Uses2,6-Bis(2-pyridyl)-4(1H)-pyridone can be used a heterocyclic building block to prepare 4′-substituted terpyridines by reacting with ω-substituted primary alcohols or nucleosides via Mitsunobu reaction. It is also used to prepare cyclotriphosphazene ligands with pendant terpyridine moieties.