4-Hydroxy-2-pyridon

4-Hydroxy-2(1H)-pyridinone

HCID 54696004

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Grundinformationen

CAS: 626-03-9
Standard-SMILES: O=c1cc(O)cc[nH]1
InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N
Summenformel: C5H5NO2
Durchschnittliche Molmasse: 111,1 g/mol
Monoisotopische Masse: 111,0320284

Überblick

2,4-Dihydroxypyridine is a pyridone.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-2(1H)-pyridinone
IUPAC: 4-hydroxy-1H-pyridin-2-one
Lokaler Name: 4-Hydroxy-2-pyridon
Englischer Name: 2,4-Dihydroxypyridine
Summenformel: C5H5NO2
Molmasse: 111.1

Namen und Synonyme

2,4-DIHYDROXYPYRIDINE626-03-92(1H)-Pyridinone, 4-hydroxy-4-Hydroxy-2(1H)-pyridinone2(1H)-Pyridone, 4-hydroxy-DTXSID90274238NSC-37839NSC-119859RefChem:443658DTXCID90196623pyridine-2,4-diol4-Hydroxypyridin-2(1H)-one

Weitere Namen anzeigen

Dihydroxypyridine4-diolNSC 37839NSC 1198592,4-Pridinediol4,6-Pyridinediol

84719-31-32,4-Pyridinediol3-Deazauracil4-Hydroxy-2-pyridone4-hydroxy-1h-pyridin-2-one2-hydroxy-1H-pyridin-4-one2-hydroxypyridin-4(1H)-onePyridine-24-diol

Datenbank-Bezeichner

CAS: 626-03-9、84719-31-3
PubChem CID: 54696004
DTXSID: DTXSID90274238
ChEBI: CHEBI:182025
UNII: LQ01OR5OK4
EC Number: 210-924-8
Nikkaji: J135.087K、J552.026F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 169

Experimentelle und physikochemische Eigenschaften

Collision Cross Section119.5 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID90274238]

Physikochemische Eigenschaften

Schmelzpunkt: 272 · 272-276 °C (lit.)
Siedepunkt: 208.19 °C · 208.19°C (rough estimate)
Dichte: 1.3113 · 1.3113 (rough estimate)
Brechungsindex: 1.426 · 1.4260 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO, Methanol
pka: 1 · pK1:1.37(+1);pK2:6.45(0);pK3:13(+1) (20°C)
Aggregatzustand: powder
Farbe: light yellow
Wasserlöslichkeit: 6.211 g/L · 6.211g/L(20 ºC)
BRN: 108533 · 108533
InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(O)=C1
CAS Datenbank: 626 · 626-03-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
RTECS-Nr.: UV1146800
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2,4-Dihydroxypyridine belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. This compound has been identified in human blood. 2,4-dihydroxypyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dihydroxypyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Verwenden2,4-Dihydroxypyridine (3-deazauracil) was used in the synthesis of diazaphenoxathiin skeleton.