1H-Pyrimidin-4-on

4-Hydroxypyrimidine

HCID 20695CAS 4562-27-0

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Grundinformationen

Standard-SMILES: O=c1ccnc[nH]1
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Summenformel: C4H4N2O
Durchschnittliche Molmasse: 96,09 g/mol
Monoisotopische Masse: 96,03236276

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxypyrimidine
IUPAC: 1H-pyrimidin-6-one
Lokaler Name: 1H-Pyrimidin-4-on
Englischer Name: 4-Pyrimidinol
Summenformel: C4H4N2O
Molmasse: 96.09

Namen und Synonyme

4-Hydroxypyrimidine4-Pyrimidinol4562-27-04-Pyrimidinone4-Pyrimidone4(1H)-PYRIMIDINONEDeaminoisocytosine4-OxopyrimidineK43V90OY4LNSC-1575NSC-157911DTXSID5063524

Weitere Namen anzeigen

Uraeil2-Deoxyuracilpyrimidin-4-one4-Oxypyrimidine1H-pyrimidin-4-one1H-pyrimidin-6-one6-Hydroxypyrimidine

RefChem:5240804-OH-PDTXCID2040442224-932-4pyrimidin-4-ol51953-18-5pyrimidin-4(3H)-one4(3H)-Pyrimidone

Datenbank-Bezeichner

CAS: 4562-27-0、51953-17-4
PubChem CID: 20695
DTXSID: DTXSID5063524
UNII: K43V90OY4L
EC Number: 224-932-4
Nikkaji: J90.464C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,4
Polarare Oberfläche (TPSA): 41,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 137

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.0000664 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-167 °C
Dichte: 1.28 · 1.28
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Very Slightly)
Aggregatzustand: Solid
pka: 9.02 · 9.02±0.40(Predicted)
Farbe: White to Orange to Green
BRN: 609975 · 609975
InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
SMILES: C1=NC=CC(=O)N1
CAS Datenbank: 4562 · 4562-27-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4(1H)-pyrimidinone(4562-27-0)
EPA chemische Informationen: 4 · 4(1H)-Pyrimidinone (4562-27-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 3 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.